Download citation
Download citation
link to html
A modification to the usual least-squares analysis is implemented for the robust refinement of structural parameters from powder diffraction data in the presence of unmodeled impurities. This is accomplished in the program TOPAS-Academic by an iterative reweighting of the data as the model is refined. The method is tested and characterized using mixtures of known materials, acetaminophen and ibuprofen. The technique is also used to refine two previously unknown structures.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889809008450/db5058sup1.cif
Contains datablocks global, Ib_pure_Rietveld, Ib_pure_Robust, Ib_68%_Single_Rietveld, Ib_68%_Dual_Rietveld, Ib_68%_Robust, Ib_56%_Single_Rietveld, Ib_56%_Dual_Rietveld, Ib_56%_Robust, Ib_28%_Single_Rietveld, Ib_28%_Dual_Rietveld, Ib_28%_Robust, Ib_19%_Single_Rietveld, Ib_19%_Dual_Rietveld, Ib_19%_Robust, Ib_6%_Single_Rietveld, Ib_6%_Dual_Rietveld, Ib_6%_Robust, Acet_pure_Rietveld, Acet_pure_Robust, Acet_93%_Single_Rietveld, Acet_93%_Dual_Rietveld, Acet_93%_Robust, Acet_79%_Single_Rietveld, Acet_79%_Dual_Rietveld, Acet_79%_Robust, Acet_69%_Single_Rietveld, Acet_69%_Dual_Rietveld, Acet_69%_Robust, Acet_38%_Single_Rietveld, Acet_38%_Dual_Rietveld, Acet_38%_Robust, Acet_25%_Single_Rietveld, Acet_25%_Dual_Rietveld, Acet_25%_Robust

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup2.rtv
Contains datablock profile1

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup3.rtv
Contains datablock profile2

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup4.rtv
Contains datablock profile3

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup5.rtv
Contains datablock profile4

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup6.rtv
Contains datablock profile5

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup7.rtv
Contains datablock profile6

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup8.rtv
Contains datablock profile7

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup9.rtv
Contains datablock profile8

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup10.rtv
Contains datablock profile9

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup11.rtv
Contains datablock profile10

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup12.rtv
Contains datablock profile11

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup13.rtv
Contains datablock profile12

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0021889809008450/db5058sup14.pdf
Details of refined parameters

CCDC references: 735824; 735827; 735829; 735830; 735833; 735836; 735839; 735841; 735844; 735847; 735850; 735853; 735856

Computing details top

(Ib_pure_Rietveld) ??? top
Crystal data top
C13H18O2c = 10.7287 (3) Å
Mr = 206.27β = 99.427 (2)°
Monoclinic, P21/cV = 1224.85 (8) Å3
a = 14.6696 (7) ÅZ = 4
b = 7.8890 (3) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6994230.3685221.0746084.23 (18)
C2a0.6541570.5084851.0119324.23 (18)
C3a0.6949940.5970230.9220444.23 (18)
C4a0.7810970.5455980.8948324.23 (18)
C5a0.8263630.4056350.9575084.23 (18)
C6a0.7855260.3170971.0473964.23 (18)
C7a0.6540820.2702171.1744124.23 (18)
C8a0.5999610.3916261.2503684.23 (18)
C9a0.5754190.1529261.1082214.23 (18)
C10a0.8264390.6439030.7950284.23 (18)
C11a0.9053800.7638800.8566964.23 (18)
C12a0.9584020.8080800.7465664.23 (18)
C13a0.8600380.9096410.9228834.23 (18)
O1a0.6166790.0128541.0968784.23 (18)
O2a0.5014960.1924671.0605674.23 (18)
H1a0.5779650.0483671.0254844.23 (18)
H7a0.7024260.2036201.2303764.23 (18)
H8a0.5369910.3442741.2524184.23 (18)
H8b0.5989500.5081281.2134394.23 (18)
H8c0.6366880.4113691.3361994.23 (18)
H2a0.5927500.5451601.031344.23 (18)
H3a0.6627110.6968430.8773444.23 (18)
H5a0.8877700.3689600.93814.23 (18)
H6a0.8178090.2172771.0920964.23 (18)
H10a0.7776820.7064540.7367064.23 (18)
H10b0.8628770.5634190.7505614.23 (18)
H11a0.9527740.6969120.9139594.23 (18)
H12a0.9974310.7093820.7298284.23 (18)
H12b0.9944270.9149250.7670434.23 (18)
H12c0.9133830.8442840.6709734.23 (18)
H13a0.9092100.9871280.9661764.23 (18)
H13b0.8202590.8603470.9810184.23 (18)
H13c0.8128120.9684060.8597454.23 (18)
(Ib_pure_Robust) ??? top
Crystal data top
C13H18O2c = 10.7288 (3) Å
Mr = 206.27β = 99.428 (2)°
Monoclinic, P21/cV = 1225.05 (8) Å3
a = 14.6712 (7) ÅZ = 4
b = 7.8893 (3) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6989510.6282301.0745024.31 (16)
C2a0.6536240.4898311.0103024.31 (16)
C3a0.6942050.4036370.9193774.31 (16)
C4a0.7801130.4558420.8926534.31 (16)
C5a0.8254410.5942410.9568534.31 (16)
C6a0.7848600.6804351.0477784.31 (16)
C7a0.6537110.7243211.1758664.31 (16)
C8a0.5958340.6032501.2473254.31 (16)
C9a0.5803590.8498411.1061564.31 (16)
C10a0.8253540.3597510.7912894.31 (16)
C11a0.9035190.2389910.8551184.31 (16)
C12a0.9601650.1878380.7499304.31 (16)
C13a0.8633900.0887470.9236734.31 (16)
O1a0.6199420.9884731.0941234.31 (16)
O2a0.4984970.8075851.0613124.31 (16)
H1a0.5778311.0420251.0221624.31 (16)
H7a0.7025530.7857591.2348224.31 (16)
H8a0.5386510.6629021.263034.31 (16)
H8b0.5830850.4954441.1985634.31 (16)
H8c0.6352100.5611071.3261864.31 (16)
H2a0.5922420.4525311.0293964.31 (16)
H3a0.6618180.3047500.8735064.31 (16)
H5a0.8868230.6315420.9377594.31 (16)
H6a0.8172460.7793221.0936494.31 (16)
H10a0.7764510.2990270.7319434.31 (16)
H10b0.8621220.4411970.7481394.31 (16)
H11a0.9505380.3057860.9131044.31 (16)
H12a1.0006330.2844640.7333274.31 (16)
H12b0.9950270.0809270.7749284.31 (16)
H12c0.9170200.1494620.6731564.31 (16)
H13a0.9152510.0210560.9715604.31 (16)
H13b0.8195190.1335880.9778604.31 (16)
H13c0.820750.0203980.8607094.31 (16)
(Ib_68%_Single_Rietveld) ??? top
Crystal data top
C13H18O2c = 10.7275 (4) Å
Mr = 206.27β = 99.432 (3)°
Monoclinic, P21/cV = 1224.23 (11) Å3
a = 14.6662 (9) ÅZ = 4
b = 7.8879 (4) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.7001990.6300631.0751484.5 (3)
C2a0.6545720.4903701.014514.5 (3)
C3a0.6941240.4009470.9248314.5 (3)
C4a0.7793020.4512170.8957924.5 (3)
C5a0.8249280.5909100.9564304.5 (3)
C6a0.7853760.6803331.0461094.5 (3)
C7a0.6549340.7324021.177784.5 (3)
C8a0.5992740.6025751.2510944.5 (3)
C9a0.5733620.8477381.1064764.5 (3)
C10a0.8245660.3488780.7931604.5 (3)
C11a0.9100850.2432570.8649794.5 (3)
C12a0.9564370.1853600.7473544.5 (3)
C13a0.8609140.0905330.9253684.5 (3)
O1a0.6172550.9851381.0991794.5 (3)
O2a0.5048680.8088351.0624464.5 (3)
H1a0.5901911.0470291.0204084.5 (3)
H7a0.7040750.7968961.2340494.5 (3)
H8a0.5577550.5315591.1886174.5 (3)
H8b0.6437920.5346541.3119654.5 (3)
H8c0.5657230.6664531.3101814.5 (3)
H2a0.5934560.4543001.0353460.0 (3)
H3a0.6613870.3007150.8813220.0 (3)
H5a0.8860440.6269800.9355940.0 (3)
H6a0.8181140.7805651.0896180.0 (3)
H10a0.7762330.2780270.7407810.0 (3)
H10b0.8559680.4299000.7423440.0 (3)
H11a0.9506480.3194040.9246820.0 (3)
H12a1.0066630.2666730.7356610.0 (3)
H12b0.9781490.0654310.7597020.0 (3)
H12c0.9076390.1738770.6709460.0 (3)
H13a0.9085620.0066100.9634700.0 (3)
H13b0.8228100.1363840.9869170.0 (3)
H13c0.8119730.0403660.8598840.0 (3)
(Ib_68%_Dual_Rietveld) ??? top
Crystal data top
C13H18O2c = 10.7280 (4) Å
Mr = 206.27β = 99.429 (3)°
Monoclinic, P21/cV = 1224.61 (10) Å3
a = 14.6689 (9) ÅZ = 4
b = 7.8884 (3) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6990910.3678611.07494.6 (3)
C2a0.6539300.5107781.014274.6 (3)
C3a0.6945770.6009130.9238424.6 (3)
C4a0.7803840.5481320.8940424.6 (3)
C5a0.8255440.4052160.9546724.6 (3)
C6a0.7848980.3150801.0451014.6 (3)
C7a0.6539660.2677951.1752924.6 (3)
C8a0.5994980.3869121.2539754.6 (3)
C9a0.5730900.1562931.1051534.6 (3)
C10a0.8255090.6481990.7936504.6 (3)
C11a0.9078310.7598810.8595804.6 (3)
C12a0.9578750.8090050.7464204.6 (3)
C13a0.8654430.9113870.9252484.6 (3)
O1a0.6166770.0150941.0902124.6 (3)
O2a0.4976720.1930191.0598374.6 (3)
H1a0.6167340.0589871.1658664.6 (3)
H7a0.7025230.2007771.2305594.6 (3)
H8a0.5330080.3907751.2138424.6 (3)
H8b0.6296400.5009511.2627844.6 (3)
H8c0.6091090.3483091.3439644.6 (3)
H2a0.5931300.5481771.0353854.6 (3)
H3a0.6625780.7021800.8808814.6 (3)
H5a0.8863450.3678160.9335574.6 (3)
H6a0.8168970.2138131.0880614.6 (3)
H10a0.7770210.7157830.7387274.6 (3)
H10b0.8590960.5673950.7454414.6 (3)
H11a0.9518970.6877600.9178614.6 (3)
H12a1.0021430.7171730.7325964.6 (3)
H12b0.9877470.9225720.7626974.6 (3)
H12c0.9107740.8337220.6701274.6 (3)
H13a0.9150930.9952690.9563554.6 (3)
H13b0.8327730.8669540.9932924.6 (3)
H13c0.8127350.9611810.8655504.6 (3)
(Ib_68%_Robust) ??? top
Crystal data top
C13H18O2c = 10.7276 (4) Å
Mr = 206.27β = 99.437 (3)°
Monoclinic, P21/cV = 1224.55 (10) Å3
a = 14.6682 (8) ÅZ = 4
b = 7.8889 (4) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.7004550.6308261.075734.6 (3)
C2a0.6545300.4913591.0136974.6 (3)
C3a0.6942960.4026420.9231174.6 (3)
C4a0.7799860.4533940.8945704.6 (3)
C5a0.8259100.5928620.9566034.6 (3)
C6a0.7861440.6815781.0471834.6 (3)
C7a0.6547150.7328711.1799194.6 (3)
C8a0.5975450.5962391.2476824.6 (3)
C9a0.5742680.8494651.1034934.6 (3)
C10a0.8257250.3513490.7903814.6 (3)
C11a0.9095560.2401770.8645454.6 (3)
C12a0.9580830.1850330.7465594.6 (3)
C13a0.8606600.0865180.9271834.6 (3)
O1a0.6177150.9888141.1003744.6 (3)
O2a0.5008720.8088291.0620394.6 (3)
H1a0.6068031.0346761.012284.6 (3)
H7a0.7040420.7946421.2378764.6 (3)
H8a0.5562050.6566881.2984494.6 (3)
H8b0.5637140.5180131.1826694.6 (3)
H8c0.6415040.5159911.2986634.6 (3)
H2a0.5933250.4551091.0340874.6 (3)
H3a0.6614940.3030260.8788094.6 (3)
H5a0.8871150.6291110.9362134.6 (3)
H6a0.8189460.7811941.0914914.6 (3)
H10a0.7769890.2840440.7356554.6 (3)
H10b0.8589800.4325460.7420494.6 (3)
H11a0.9509200.3143720.9248064.6 (3)
H12a1.0174920.2482990.7496914.6 (3)
H12b0.9657620.0590820.7464404.6 (3)
H12c0.9139090.2024350.6661184.6 (3)
H13a0.9089770.0075370.9707094.6 (3)
H13b0.8193470.1332930.9842614.6 (3)
H13c0.8146500.0301080.8610354.6 (3)
(Ib_56%_Single_Rietveld) ??? top
Crystal data top
C13H18O2c = 10.7244 (9) Å
Mr = 206.27β = 99.417 (6)°
Monoclinic, P21/cV = 1223.6 (2) Å3
a = 14.6636 (17) ÅZ = 4
b = 7.8871 (7) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6982230.3678211.0779563.5 (5)
C2a0.6534660.5042531.0168833.5 (5)
C3a0.6933810.5924700.9298373.5 (5)
C4a0.7780540.5442570.9038653.5 (5)
C5a0.8228110.4078250.9649383.5 (5)
C6a0.7828960.3196071.0519843.5 (5)
C7a0.6504610.2622601.1821153.5 (5)
C8a0.6031230.4146101.2535963.5 (5)
C9a0.5662930.1298781.1316863.5 (5)
C10a0.8258160.6498180.7997063.5 (5)
C11a0.9185220.7422740.8761783.5 (5)
C12a0.9431540.8304250.7473023.5 (5)
C13a0.8598750.8958910.9289773.5 (5)
O1a0.6207460.0060761.0803563.5 (5)
O2a0.5161100.1884701.0597613.5 (5)
H1a0.5958110.0110760.9887303.5 (5)
H7a0.6982820.1907931.23493.5 (5)
H8a0.5944250.3756551.3396063.5 (5)
H8b0.5444520.4518611.199473.5 (5)
H8c0.6414360.5196761.2548623.5 (5)
H2a0.5916620.5394451.0358413.5 (5)
H3a0.6607120.6920550.8852583.5 (5)
H5a0.8846160.3726330.9459803.5 (5)
H6a0.8155660.2200231.0965623.5 (5)
H10a0.7793890.7289640.7521053.5 (5)
H10b0.8526700.568370.7441133.5 (5)
H11a0.9545450.6591350.9351793.5 (5)
H12a0.9972320.7711620.7210053.5 (5)
H12b0.9531860.9547950.761613.5 (5)
H12c0.8868710.8305270.6805723.5 (5)
H13a0.9036830.9816080.9738333.5 (5)
H13b0.8167320.8473560.9828393.5 (5)
H13c0.8151810.9445360.8574953.5 (5)
(Ib_56%_Dual_Rietveld) ??? top
Crystal data top
C13H18O2c = 10.7282 (3) Å
Mr = 206.27β = 99.429 (2)°
Monoclinic, P21/cV = 1224.84 (8) Å3
a = 14.6703 (6) ÅZ = 4
b = 7.8890 (3) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6977210.3679521.0743314.0 (2)
C2a0.6527030.5066471.0109944.0 (2)
C3a0.6939930.5950170.9222634.0 (2)
C4a0.7803000.5446920.8968684.0 (2)
C5a0.8253180.4059970.9602054.0 (2)
C6a0.7840290.3176271.0489374.0 (2)
C7a0.6520170.2701351.1725494.0 (2)
C8a0.6032280.3903301.2543234.0 (2)
C9a0.5733690.1503211.1134684.0 (2)
C10a0.8260040.6425090.7986514.0 (2)
C11a0.9050820.7622170.8564854.0 (2)
C12a0.9577810.8083300.7477334.0 (2)
C13a0.8628480.9053950.9270664.0 (2)
O1a0.6153590.0130551.0874484.0 (2)
O2a0.502860.1900281.0585054.0 (2)
H1a0.6054120.0781521.1485464.0 (2)
H7a0.6991950.1970821.2249824.0 (2)
H8a0.5393380.3478791.2569174.0 (2)
H8b0.6047820.5087431.2214744.0 (2)
H8c0.6417900.4023471.3398024.0 (2)
H2a0.5908660.5427041.0291894.0 (2)
H3a0.6617380.6943890.8768834.0 (2)
H5a0.8871560.3699410.9420114.0 (2)
H6a0.8162830.2182561.0943174.0 (2)
H10a0.7776260.7059250.7403284.0 (2)
H10b0.8623680.5619950.7541024.0 (2)
H11a0.9543230.6952860.9105744.0 (2)
H12a0.9946610.7083890.7274944.0 (2)
H12b0.9959800.9120560.7709644.0 (2)
H12c0.9131090.8506080.6737684.0 (2)
H13a0.9120970.9888610.9606324.0 (2)
H13b0.8309530.8551360.9938894.0 (2)
H13c0.8095290.9572650.8697314.0 (2)
(Ib_56%_Robust) ??? top
Crystal data top
C13H18O2c = 10.7265 (4) Å
Mr = 206.27β = 99.432 (3)°
Monoclinic, P21/cV = 1224.41 (10) Å3
a = 14.6698 (8) ÅZ = 4
b = 7.8878 (3) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6959160.3691711.0784683.0 (2)
C2a0.6513480.5089641.0129913.0 (2)
C3a0.6937120.5953430.9226833.0 (2)
C4a0.7806440.5419290.8978533.0 (2)
C5a0.8252120.4021360.9633293.0 (2)
C6a0.7828480.3157571.0536373.0 (2)
C7a0.6491660.2738481.1781263.0 (2)
C8a0.6041400.4045941.2579673.0 (2)
C9a0.5782520.1406851.1144873.0 (2)
C10a0.8273940.6372520.7981943.0 (2)
C11a0.9073600.7547750.8598663.0 (2)
C12a0.9510150.8176590.7454953.0 (2)
C13a0.8625460.8992880.9277543.0 (2)
O1a0.6192690.0011511.0880653.0 (2)
O2a0.5107760.1910241.0717923.0 (2)
H1a0.5880840.0439721.0047853.0 (2)
H7a0.6954660.1985171.2299863.0 (2)
H8a0.5707360.3432071.318473.0 (2)
H8b0.5637160.4833681.2003113.0 (2)
H8c0.6524670.4845571.3001463.0 (2)
H2a0.5896630.5468661.030613.0 (2)
H3a0.6620870.6945370.8762223.0 (2)
H5a0.8868970.3642340.9457103.0 (2)
H6a0.8144730.2165631.1000983.0 (2)
H10a0.7794950.7010130.7393243.0 (2)
H10b0.8631620.5548680.7543203.0 (2)
H11a0.9547110.6860870.9158533.0 (2)
H12a1.0053130.7449080.7361493.0 (2)
H12b0.9665970.9407670.7563353.0 (2)
H12c0.9026340.8204840.6681193.0 (2)
H13a0.9116680.9790010.9681443.0 (2)
H13b0.8252890.8490460.9886853.0 (2)
H13c0.8131790.9557040.8663463.0 (2)
(Ib_28%_Single_Rietveld) ??? top
Crystal data top
C13H18O2c = 10.6203 (17) Å
Mr = 206.27β = 99.741 (12)°
Monoclinic, P21/cV = 1177.3 (3) Å3
a = 14.499 (3) ÅZ = 4
b = 7.7576 (11) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.7339280.1896711.04972120.0 (14)
C2a0.6162250.4778761.00054220.0 (14)
C3a0.6292160.6927960.79156820.0 (14)
C4a0.7599100.6195110.63177320.0 (14)
C5a0.8776130.3313060.68095220.0 (14)
C6a0.8646210.1163860.88992620.0 (14)
C7a0.7210450.0234471.25694320.0 (14)
C8a0.7179620.3331771.22720820.0 (14)
C9a0.7140680.0676011.5087220.0 (14)
C10a0.7727920.8326290.42455120.0 (14)
C11a0.9567820.8352120.55321420.0 (14)
C12a0.9067820.8520090.79472720.0 (14)
C13a1.0638010.7693260.79162920.0 (14)
O1a0.5649820.0801580.97322920.0 (14)
O2a0.4483190.0499261.21918920.0 (14)
H1a0.4970720.0492880.95474220.0 (14)
H7a0.7763540.1023351.27237720.0 (14)
H8a0.6599340.3677321.16762420.0 (14)
H8b0.7768990.3717681.19860420.0 (14)
H8c0.7244270.3895171.31294320.0 (14)
H2a0.5696740.5039791.05745820.0 (14)
H3a0.5872930.7954490.77405120.0 (14)
H5a0.9241640.3052030.62403520.0 (14)
H6a0.9065450.0137320.90744220.0 (14)
H10a0.7263130.9284480.42129520.0 (14)
H10b0.7650110.7621960.34459020.0 (14)
H11a0.9963860.7620620.50604720.0 (14)
H12a0.8887760.9729350.81240220.0 (14)
H12b0.9589670.8057630.85964420.0 (14)
H12c0.8563870.7658730.80066720.0 (14)
H13a1.1010780.6616820.78728920.0 (14)
H13b1.0221420.7648050.85759120.0 (14)
H13c1.103080.8724690.82061120.0 (14)
(Ib_28%_Dual_Rietveld) ??? top
Crystal data top
C13H18O2c = 10.7284 (5) Å
Mr = 206.27β = 99.426 (4)°
Monoclinic, P21/cV = 1224.81 (11) Å3
a = 14.6706 (9) ÅZ = 4
b = 7.8885 (4) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6983360.3680631.0682253.1 (4)
C2a0.6531660.5081941.0073673.1 (4)
C3a0.6939080.5989040.9193583.1 (4)
C4a0.7798200.5494830.8922083.1 (4)
C5a0.8249900.4093530.9530663.1 (4)
C6a0.7842480.3186431.0410753.1 (4)
C7a0.6534410.2681081.1652053.1 (4)
C8a0.6034870.3829211.2481343.1 (4)
C9a0.5668070.1593011.1241913.1 (4)
C10a0.8247150.6494380.7952283.1 (4)
C11a0.9034640.7665430.8556023.1 (4)
C12a0.9600960.8040800.7502693.1 (4)
C13a0.8662240.9066840.9331933.1 (4)
O1a0.6166020.0211401.0943913.1 (4)
O2a0.4991830.1916841.0487113.1 (4)
H1a0.5778730.0833711.0930293.1 (4)
H7a0.7010940.1956461.2173133.1 (4)
H8a0.5396320.3388421.2485933.1 (4)
H8b0.6048310.5027461.2180673.1 (4)
H8c0.6412510.3921331.3343553.1 (4)
H2a0.5915740.5436241.0268313.1 (4)
H3a0.6615250.6993650.8757273.1 (4)
H5a0.8865820.3739220.9336023.1 (4)
H6a0.8166310.2181811.0847063.1 (4)
H10a0.7760980.7141130.7382373.1 (4)
H10b0.8607320.5702050.7491333.1 (4)
H11a0.9532630.6973470.9065863.1 (4)
H12a0.9959700.7008550.7341073.1 (4)
H12b0.9996690.9061510.7734693.1 (4)
H12c0.9180770.8460790.6736153.1 (4)
H13a0.9160750.9916180.9606583.1 (4)
H13b0.8405310.8545561.0050133.1 (4)
H13c0.8092790.9571620.8828973.1 (4)
(Ib_28%_Robust) ??? top
Crystal data top
C13H18O2c = 10.7240 (9) Å
Mr = 206.27β = 99.427 (6)°
Monoclinic, P21/cV = 1222.8 (2) Å3
a = 14.6655 (16) ÅZ = 4
b = 7.8817 (8) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6860740.4006961.0517340.3 (4)
C2a0.6452670.5479430.9864540.3 (4)
C3a0.6942230.6389770.9022590.3 (4)
C4a0.7839860.5827650.8833460.3 (4)
C5a0.8247930.4355180.9486270.3 (4)
C6a0.7758370.3444831.0328210.3 (4)
C7a0.6320070.3001571.1447180.3 (4)
C8a0.6235830.4312611.2542390.3 (4)
C9a0.6090770.1084891.1715880.3 (4)
C10a0.8380530.6833030.7903620.3 (4)
C11a0.9290980.7541020.8742480.3 (4)
C12a0.9410590.8128680.7365730.3 (4)
C13a0.8683640.8795430.9419590.3 (4)
O1a0.6170660.0111631.0745620.3 (4)
O2a0.5142020.1718081.0842050.3 (4)
H1a0.5557590.0661701.0459810.3 (4)
H7a0.6652000.1918731.1710340.3 (4)
H8a0.5876820.3787491.3159120.3 (4)
H8b0.5961020.5395781.2167260.3 (4)
H8c0.6866630.4701161.2936270.3 (4)
H2a0.5826940.5871280.9996380.3 (4)
H3a0.6657770.7416220.8567530.3 (4)
H5a0.8873660.3963320.9354420.3 (4)
H6a0.8042830.2418381.0783280.3 (4)
H10a0.7965820.7713900.7440050.3 (4)
H10b0.8630590.6013540.7332740.3 (4)
H11a0.9648930.6579080.9192140.3 (4)
H12a0.9742980.7227930.6960390.3 (4)
H12b0.9726660.9256580.7413000.3 (4)
H12c0.8792540.8423740.6870520.3 (4)
H13a0.9094620.9640400.9931730.3 (4)
H13b0.8294920.8126860.9926730.3 (4)
H13c0.8198180.9326480.8773930.3 (4)
(Ib_19%_Single_Rietveld) ??? top
Crystal data top
C13H18O2c = 10.6655 (18) Å
Mr = 206.27β = 99.875 (10)°
Monoclinic, P21/cV = 1180.7 (3) Å3
a = 14.494 (3) ÅZ = 4
b = 7.7528 (11) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.7149010.2664081.12314420.0 (15)
C2a0.6346490.5293691.04623820.0 (15)
C3a0.6773680.6789050.86545320.0 (15)
C4a0.8003390.5654800.76157420.0 (15)
C5a0.8805910.3025180.83847920.0 (15)
C6a0.8378720.1529831.01926420.0 (15)
C7a0.6503810.0405601.39618820.0 (15)
C8a0.6420700.4174941.18880920.0 (15)
C9a0.407330.0833801.23681420.0 (15)
C10a0.8648590.7913270.48853020.0 (15)
C11a0.9536180.7880610.83058420.0 (15)
C12a1.1572580.6419310.69974120.0 (15)
C13a0.9551380.6350771.15502620.0 (15)
O1a0.7190010.1091581.11284320.0 (15)
O2a0.5069550.0616131.11684520.0 (15)
H1a0.7064310.1701681.02903820.0 (15)
H7a0.7083480.0018481.45415620.0 (15)
H8a0.6568350.5235601.24180720.0 (15)
H8b0.5798740.4223801.1313620.0 (15)
H8c0.6849370.3992931.12584620.0 (15)
H2a0.5838270.5762461.0891720.0 (15)
H3a0.6442010.7875830.83367020.0 (15)
H5a0.9314130.2556420.79554720.0 (15)
H6a0.8710390.0443051.05104820.0 (15)
H10a0.808980.8535700.44163320.0 (15)
H10b0.8928390.7075870.43436820.0 (15)
H11a1.0226060.7658870.84576220.0 (15)
H12a1.1366180.5599040.62805720.0 (15)
H12b1.2046670.5918090.76940020.0 (15)
H12c1.1920670.7441430.67470220.0 (15)
H13a1.0118160.6806701.21222120.0 (15)
H13b0.9507610.5063521.15502520.0 (15)
H13c0.8949320.6675231.18268320.0 (15)
(Ib_19%_Dual_Rietveld) ??? top
Crystal data top
C13H18O2c = 10.7316 (6) Å
Mr = 206.27β = 99.436 (5)°
Monoclinic, P21/cV = 1225.45 (15) Å3
a = 14.6730 (11) ÅZ = 4
b = 7.8892 (6) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6977620.3665081.0680173.4 (6)
C2a0.6521660.5068551.0069873.4 (6)
C3a0.6934550.5997120.9200783.4 (6)
C4a0.7803390.5522230.8942003.4 (6)
C5a0.8259350.4118760.9552303.4 (6)
C6a0.7846460.3190181.0421393.4 (6)
C7a0.6516380.2627761.1651043.4 (6)
C8a0.6078720.3931021.2478243.4 (6)
C9a0.5615830.1540141.136013.4 (6)
C10a0.8264630.6559540.7971133.4 (6)
C11a0.9083210.7704540.8596273.4 (6)
C12a0.9634270.8013050.7487463.4 (6)
C13a0.8647880.9085310.9363263.4 (6)
O1a0.6165730.0157901.0956623.4 (6)
O2a0.5022400.1926471.0466953.4 (6)
H1a0.5744830.0749241.0543983.4 (6)
H7a0.6983420.1850921.2136983.4 (6)
H8a0.5405780.4060881.2139273.4 (6)
H8b0.6429620.5021661.2518423.4 (6)
H8c0.620570.3567111.3382723.4 (6)
H2a0.5900870.5407861.0254773.4 (6)
H3a0.6608770.6999900.8764723.4 (6)
H5a0.8880130.3779440.9367403.4 (6)
H6a0.8172240.218741.0857453.4 (6)
H10a0.7783280.7242050.7421573.4 (6)
H10b0.8611390.5773000.7487413.4 (6)
H11a0.9569340.6983660.9102163.4 (6)
H12a1.004760.7022610.7414613.4 (6)
H12b0.9972030.9116150.7619443.4 (6)
H12c0.9192650.8253420.66943.4 (6)
H13a0.9071071.0085040.9507043.4 (6)
H13b0.8503080.8576381.0161573.4 (6)
H13c0.8014730.9375180.8915353.4 (6)
(Ib_19%_Robust) ??? top
Crystal data top
C13H18O2c = 10.7272 (12) Å
Mr = 206.27β = 99.439 (8)°
Monoclinic, P21/cV = 1223.3 (3) Å3
a = 14.669 (2) ÅZ = 4
b = 7.8804 (11) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6835950.3693681.0574971.3 (4)
C2a0.6450900.5508421.0115771.3 (4)
C3a0.6990350.6635230.9251201.3 (4)
C4a0.7914850.5947320.8845831.3 (4)
C5a0.8299900.4132580.9305031.3 (4)
C6a0.7760450.3005771.016961.3 (4)
C7a0.6257940.2486301.1501361.3 (4)
C8a0.6291660.4371801.2276521.3 (4)
C9a0.6464800.0487821.2073661.3 (4)
C10a0.8492860.7154700.7919441.3 (4)
C11a0.9430250.8117860.8770151.3 (4)
C12a0.9335590.8703490.7229561.3 (4)
C13a0.8587430.8152120.9684121.3 (4)
O1a0.5924100.0055711.0209481.3 (4)
O2a0.5155330.1763421.1036691.3 (4)
H1a0.6044630.1146890.9987321.3 (4)
H7a0.6630630.1453161.1785521.3 (4)
H8a0.6164670.4180851.3153571.3 (4)
H8b0.5852890.5185661.1776591.3 (4)
H8c0.6896970.4942561.2249511.3 (4)
H2a0.5868010.5942151.0371361.3 (4)
H3a0.6747580.7779420.8961671.3 (4)
H5a0.8882790.3698860.9049441.3 (4)
H6a0.8003220.1861581.0459131.3 (4)
H10a0.8057490.7988290.7435671.3 (4)
H10b0.8804640.6401310.7368211.3 (4)
H11a0.9975130.7340370.8841881.3 (4)
H12a0.9622460.7815250.6752151.3 (4)
H12b0.9611140.9856480.7175481.3 (4)
H12c0.8672450.8931450.6878981.3 (4)
H13a0.8559090.9304641.0065991.3 (4)
H13b0.8697390.7220661.0324241.3 (4)
H13c0.7988980.7782650.9170931.3 (4)
(Ib_6%_Single_Rietveld) ??? top
Crystal data top
C13H18O2c = 10.691 (3) Å
Mr = 206.27β = 99.890 (17)°
Monoclinic, P21/cV = 1188.8 (5) Å3
a = 14.528 (4) ÅZ = 4
b = 7.7695 (19) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6760570.2809051.07345220 (2)
C2a0.6203340.5168170.96550720 (2)
C3a0.7130250.6712450.86072920 (2)
C4a0.8614390.5897610.86389720 (2)
C5a0.9171620.3538490.97184320 (2)
C6a0.8244720.1994211.0766220 (2)
C7a0.5489690.0691691.21711220 (2)
C8a0.5986190.4270191.1256820 (2)
C9a0.5043900.0300430.93485420 (2)
C10a0.9885270.8014970.72023720 (2)
C11a0.8953070.7791000.95698720 (2)
C12a0.8410321.1158570.81207220 (2)
C13a0.9272050.6080331.22013820 (2)
O1a0.7369510.0996511.14149820 (2)
O2a0.4021270.0226241.20404420 (2)
H1a0.7763910.1751541.09638220 (2)
H7a0.5882370.0013161.28589520 (2)
H8a0.5578560.5156591.15643820 (2)
H8b0.5940710.4257831.03128320 (2)
H8c0.6668970.4488751.15354520 (2)
H2a0.5541310.5531640.96409420 (2)
H3a0.6881680.7764770.81257920 (2)
H5a0.9833650.3175010.97325620 (2)
H6a0.8493280.0941881.12477120 (2)
H10a0.9553560.8243670.63186520 (2)
H10b1.0495460.7406090.72358220 (2)
H11a0.8854780.8977360.98849720 (2)
H12a0.8883791.1432680.75728120 (2)
H12b0.8332871.2092990.87374920 (2)
H12c0.7759131.1060660.76371920 (2)
H13a0.9704910.6806181.28131820 (2)
H13b0.9500490.4876281.21292720 (2)
H13c0.8656070.5867061.24710520 (2)
(Ib_6%_Dual_Rietveld) ??? top
Crystal data top
C13H18O2c = 10.7304 (14) Å
Mr = 206.27β = 99.430 (11)°
Monoclinic, P21/cV = 1225.0 (3) Å3
a = 14.670 (2) ÅZ = 4
b = 7.8886 (12) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.6941590.3824881.0552320.6 (8)
C2a0.6466660.5302840.9982650.6 (8)
C3a0.6889550.6340690.9129730.6 (8)
C4a0.7787380.5900580.8846460.6 (8)
C5a0.8262310.4422610.9416130.6 (8)
C6a0.7839420.3384761.0269060.6 (8)
C7a0.6463110.2650591.1517380.6 (8)
C8a0.6137870.4088381.2445380.6 (8)
C9a0.5562080.1520571.1695750.6 (8)
C10a0.8265860.7074870.7881410.6 (8)
C11a0.9289090.7660070.8581700.6 (8)
C12a0.9632070.7937820.7224750.6 (8)
C13a0.8637010.8824170.9333180.6 (8)
O1a0.6142450.0095531.0996530.6 (8)
O2a0.4988340.1618541.0563890.6 (8)
H1a0.5768000.0965311.0840350.6 (8)
H7a0.6913840.1772881.1905760.6 (8)
H8a0.5598520.4728581.1981260.6 (8)
H8b0.6675680.4828051.2781980.6 (8)
H8c0.6009350.3540171.323880.6 (8)
H2a0.5843970.5608091.0179110.6 (8)
H3a0.6560160.7365760.8734630.6 (8)
H5a0.8885000.4117360.9219670.6 (8)
H6a0.8168810.2359691.0664160.6 (8)
H10a0.7847750.8044170.7581030.6 (8)
H10b0.8425780.6356100.7180510.6 (8)
H11a0.9651210.6639340.8921400.6 (8)
H12a0.9094970.8287560.6577490.6 (8)
H12b0.9946290.6886830.6991950.6 (8)
H12c1.0154860.8766480.7326220.6 (8)
H13a0.9022360.9715020.9831190.6 (8)
H13b0.8300110.8080810.9860540.6 (8)
H13c0.8111950.9295240.8718470.6 (8)
(Ib_6%_Robust) ??? top
Crystal data top
C13H18O2c = 10.729 (2) Å
Mr = 206.27β = 99.456 (18)°
Monoclinic, P21/cV = 1221.3 (6) Å3
a = 14.683 (4) ÅZ = 4
b = 7.860 (2) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.7050570.3289221.1321916.7 (4)
C2a0.6498790.4965951.052486.7 (4)
C3a0.7018820.6070120.9471496.7 (4)
C4a0.8090630.5497580.9215296.7 (4)
C5a0.8642410.3820861.001246.7 (4)
C6a0.8122380.2716681.1065716.7 (4)
C7a0.6509660.2140721.2417516.7 (4)
C8a0.6824120.4314371.2404766.7 (4)
C9a0.5578300.0931861.1610046.7 (4)
C10a0.8631540.6646080.8119696.7 (4)
C11a0.9276500.8554200.8160936.7 (4)
C12a0.9009560.8014670.6539976.7 (4)
C13a0.8670910.7931490.9383546.7 (4)
O1a0.6214980.0232971.078416.7 (4)
O2a0.5192410.2123401.1202766.7 (4)
H1a0.5846220.0196260.9978666.7 (4)
H7a0.6898730.1137021.273366.7 (4)
H8a0.6269980.5038611.2446526.7 (4)
H8b0.7121580.4549451.1648346.7 (4)
H8c0.7348950.4538351.3105726.7 (4)
H2a0.5869050.5302341.0675336.7 (4)
H3a0.6694620.7055270.9003156.7 (4)
H5a0.9272150.3484460.9861876.7 (4)
H6a0.8446580.1731531.1534056.7 (4)
H10a0.8170480.6893960.7346426.7 (4)
H10b0.9182380.5999920.7940666.7 (4)
H11a0.9923600.8286540.8047206.7 (4)
H12a0.9346460.6952170.6378926.7 (4)
H12b0.9149500.9002940.6015636.7 (4)
H12c0.8324730.7925080.6287156.7 (4)
H13a0.9121890.7653671.0160716.7 (4)
H13b0.8244220.6971100.9082696.7 (4)
H13c0.8220880.8841050.9518376.7 (4)
(Acet_pure_Rietveld) ??? top
Crystal data top
C8H9NO2c = 7.10099 (10) Å
Mr = 151.16β = 115.7015 (8)°
Monoclinic, P21/aV = 773.48 (2) Å3
a = 12.88606 (18) ÅZ = 4
b = 9.38115 (12) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.4390.3511180.1491013.14 (7)
C2a0.513190.3543090.2437113.14 (7)
C3a0.608850.2658580.1722603.14 (7)
C4a0.630330.1742160.0061993.14 (7)
C5a0.556150.1710250.0884113.14 (7)
C6a0.460480.2594760.0169603.14 (7)
C7a0.282530.5106170.3948493.14 (7)
C8a0.177320.5945430.4212763.14 (7)
N1a0.341990.4405580.2161293.14 (7)
O1a0.722120.0793520.0549393.14 (7)
O2a0.306990.4995790.5454883.14 (7)
H1a0.77830.1000930.2023183.14 (7)
H2a0.49770.4203920.3634583.14 (7)
H3a0.662350.2681580.2404833.14 (7)
H5a0.571640.1049420.2081583.14 (7)
H6a0.406990.2571760.0851833.14 (7)
H8a0.13880.6330310.5668263.14 (7)
H8b0.125850.533440.3828523.14 (7)
H8c0.199670.6699840.3111493.14 (7)
H9a0.316540.4441640.1016993.14 (7)
(Acet_pure_Robust) ??? top
Crystal data top
C8H9NO2c = 7.10096 (10) Å
Mr = 151.16β = 115.7002 (9)°
Monoclinic, P21/aV = 773.38 (2) Å3
a = 12.88559 (19) ÅZ = 4
b = 9.38013 (12) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.439230.3511830.1499932.76 (7)
C2a0.513160.3538760.2442802.76 (7)
C3a0.608430.2656220.1727102.76 (7)
C4a0.629780.1746750.0068522.76 (7)
C5a0.555850.1719810.0874352.76 (7)
C6a0.460580.2602350.0158642.76 (7)
C7a0.282810.5089950.3949762.76 (7)
C8a0.178720.5947750.4208752.76 (7)
N1a0.342180.4414070.2162452.76 (7)
O1a0.722550.0794230.0553142.76 (7)
O2a0.306850.49830.5451692.76 (7)
H1a0.779370.1017580.2016652.76 (7)
H2a0.497720.4196910.3643042.76 (7)
H3a0.661930.2675710.2409412.76 (7)
H5a0.571290.1061670.2074592.76 (7)
H6a0.407080.2582860.0840962.76 (7)
H8a0.155430.6580030.5460022.76 (7)
H8b0.116110.5290340.4275922.76 (7)
H8c0.195420.6478470.2886912.76 (7)
H9a0.317650.4477910.1008172.76 (7)
(Acet_93%_Single_Rietveld) ??? top
Crystal data top
C8H9NO2c = 7.10147 (14) Å
Mr = 151.16β = 115.7023 (11)°
Monoclinic, P21/aV = 773.65 (3) Å3
a = 12.8865 (2) ÅZ = 4
b = 9.38220 (17) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.437910.3512260.1518163.35 (10)
C2a0.512820.3546250.2455343.35 (10)
C3a0.608720.2659440.1732343.35 (10)
C4a0.629720.1738640.0072163.35 (10)
C5a0.554820.1704640.0865023.35 (10)
C6a0.458910.2591450.0142013.35 (10)
C7a0.284610.5075570.3925573.35 (10)
C8a0.175710.5926420.4269383.35 (10)
N1a0.342550.4393990.2120443.35 (10)
O1a0.721530.0788180.0557883.35 (10)
O2a0.307250.4998320.5452873.35 (10)
H1a0.783850.1106220.1924713.35 (10)
H2a0.497710.4208580.3649493.35 (10)
H3a0.662590.2683890.2406443.35 (10)
H5a0.569920.1042320.2059173.35 (10)
H6a0.405040.25670.0816123.35 (10)
H8a0.141550.6346180.5705863.35 (10)
H8b0.121230.5299260.398923.35 (10)
H8c0.195060.665280.3136353.35 (10)
H9a0.315150.4438090.1002373.35 (10)
(Acet_93%_Dual_Rietveld) ??? top
Crystal data top
C8H9NO2c = 7.10325 (11) Å
Mr = 151.16β = 115.7017 (9)°
Monoclinic, P21/aV = 774.26 (2) Å3
a = 12.89000 (19) ÅZ = 4
b = 9.38466 (13) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.438790.3513070.1488613.30 (8)
C2a0.513030.3546810.2436103.30 (8)
C3a0.60880.2661450.1723013.30 (8)
C4a0.630330.1742360.0062433.30 (8)
C5a0.556090.1708610.0885063.30 (8)
C6a0.460320.2593970.0171973.30 (8)
C7a0.283320.510860.3936573.30 (8)
C8a0.176440.5923540.4214713.30 (8)
N1a0.342630.4393330.2147303.30 (8)
O1a0.722030.0783150.0569953.30 (8)
O2a0.307290.5001420.5428173.30 (8)
H1a0.780760.1039750.2004123.30 (8)
H2a0.497530.4208650.3631903.30 (8)
H3a0.662260.2685750.2405313.30 (8)
H5a0.571590.1046770.2080863.30 (8)
H6a0.406860.2569670.0854273.30 (8)
H8a0.130190.6152170.5727083.30 (8)
H8b0.132730.5366880.3594233.30 (8)
H8c0.198940.6784170.3293533.30 (8)
H9a0.315920.4404380.1019313.30 (8)
(Acet_93%_Robust) ??? top
Crystal data top
C8H9NO2c = 7.10158 (13) Å
Mr = 151.16β = 115.7008 (11)°
Monoclinic, P21/aV = 773.61 (2) Å3
a = 12.8863 (2) ÅZ = 4
b = 9.38162 (15) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.438670.3517120.1525952.89 (8)
C2a0.513460.354360.2459302.89 (8)
C3a0.608970.2656680.1732352.89 (8)
C4a0.629710.1743280.0072052.89 (8)
C5a0.554920.171680.0861302.89 (8)
C6a0.459410.2603720.0134352.89 (8)
C7a0.283720.5074770.3941522.89 (8)
C8a0.177220.5916560.4245492.89 (8)
N1a0.342490.4409710.2127712.89 (8)
O1a0.722310.0792650.0559432.89 (8)
O2a0.307880.4988660.5425412.89 (8)
H1a0.772480.091680.2086972.89 (8)
H2a0.498510.4202320.3656682.89 (8)
H3a0.662910.2675780.2405472.89 (8)
H5a0.569870.1058080.2058682.89 (8)
H6a0.405470.2584620.0807472.89 (8)
H8a0.140850.6316850.5693412.89 (8)
H8b0.124210.5298640.3910812.89 (8)
H8c0.198130.6658790.3129892.89 (8)
H9a0.316080.4471550.0997702.89 (8)
(Acet_79%_Single_Rietveld) ??? top
Crystal data top
C8H9NO2c = 7.1018 (3) Å
Mr = 151.16β = 115.703 (2)°
Monoclinic, P21/aV = 773.73 (5) Å3
a = 12.8871 (4) ÅZ = 4
b = 9.3824 (3) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.436870.3517080.1579273.57 (19)
C2a0.512640.3538930.2501883.57 (19)
C3a0.608420.2646540.1758043.57 (19)
C4a0.628430.173230.0091603.57 (19)
C5a0.552660.1710440.0831003.57 (19)
C6a0.456880.2602840.0087173.57 (19)
C7a0.286120.5039740.3939263.57 (19)
C8a0.176380.5923420.4336833.57 (19)
N1a0.342790.4389220.2069783.57 (19)
O1a0.722280.0800560.0577563.57 (19)
O2a0.308240.5008260.5464883.57 (19)
H1a0.791960.1284160.1651873.57 (19)
H2a0.498260.4195630.3698883.57 (19)
H3a0.662850.2662230.2420753.57 (19)
H5a0.567040.1053740.2028013.57 (19)
H6a0.402450.2587140.0749883.57 (19)
H8a0.153230.6492070.5648213.57 (19)
H8b0.114450.5272230.4357973.57 (19)
H8c0.190760.6518940.3079783.57 (19)
H9a0.313990.4481210.0975033.57 (19)
(Acet_79%_Dual_Rietveld) ??? top
Crystal data top
C8H9NO2c = 7.10342 (13) Å
Mr = 151.16β = 115.7014 (11)°
Monoclinic, P21/aV = 774.32 (3) Å3
a = 12.8905 (2) ÅZ = 4
b = 9.38488 (16) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.435640.3534130.1508223.36 (10)
C2a0.51240.3533530.2435283.36 (10)
C3a0.60780.2655350.1727623.36 (10)
C4a0.629810.174660.0067793.36 (10)
C5a0.556440.1716020.0884393.36 (10)
C6a0.461040.259420.0176733.36 (10)
C7a0.284190.5135960.3982773.36 (10)
C8a0.178160.5917090.4188723.36 (10)
N1a0.341740.4407540.2152673.36 (10)
O1a0.723140.080070.0592043.36 (10)
O2a0.307560.4994790.5458623.36 (10)
H1a0.789420.1208080.1833103.36 (10)
H2a0.496460.4191450.3636973.36 (10)
H3a0.660920.2677490.2416983.36 (10)
H5a0.572380.105810.2086093.36 (10)
H6a0.407920.2572060.0866103.36 (10)
H8a0.175920.687830.4812783.36 (10)
H8b0.108590.5323880.5007263.36 (10)
H8c0.176110.5954320.2798413.36 (10)
H9a0.312410.4419980.1060043.36 (10)
(Acet_79%_Robust) ??? top
Crystal data top
C8H9NO2c = 7.10150 (17) Å
Mr = 151.16β = 115.7013 (14)°
Monoclinic, P21/aV = 773.66 (3) Å3
a = 12.8870 (3) ÅZ = 4
b = 9.3819 (2) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.437870.3518920.1545633.12 (12)
C2a0.513170.3539980.2478873.12 (12)
C3a0.608870.2645560.1744553.12 (12)
C4a0.629270.1730080.0076973.12 (12)
C5a0.553970.1709020.0856273.12 (12)
C6a0.458270.2603440.0121953.12 (12)
C7a0.285310.506210.3959163.12 (12)
C8a0.17810.5910910.4269943.12 (12)
N1a0.342560.4416070.2117403.12 (12)
O1a0.723130.0796470.0560093.12 (12)
O2a0.308730.499650.5435293.12 (12)
H1a0.780390.1047420.2008873.12 (12)
H2a0.498530.4197390.3676373.12 (12)
H3a0.662950.2660680.2414723.12 (12)
H5a0.568610.1051610.2053773.12 (12)
H6a0.404190.2588320.0792123.12 (12)
H8a0.147010.6401680.5656583.12 (12)
H8b0.12110.5265630.4096043.12 (12)
H8c0.196940.657770.3067163.12 (12)
H9a0.314640.4500270.1009573.12 (12)
(Acet_69%_Single_Rietveld) ??? top
Crystal data top
C8H9NO2c = 7.1013 (4) Å
Mr = 151.16β = 115.703 (3)°
Monoclinic, P21/aV = 773.50 (7) Å3
a = 12.8858 (6) ÅZ = 4
b = 9.3812 (4) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.43540.3499530.1615163.7 (3)
C2a0.51170.3533960.2527313.7 (3)
C3a0.608350.2654570.1769793.7 (3)
C4a0.62870.1740760.0100113.7 (3)
C5a0.552390.1706330.0812053.7 (3)
C6a0.455740.2585710.0054523.7 (3)
C7a0.289260.50090.3902093.7 (3)
C8a0.177170.5912820.4372293.7 (3)
N1a0.344010.4390070.2015243.7 (3)
O1a0.72150.078870.0597573.7 (3)
O2a0.307550.5009160.5477003.7 (3)
H1a0.794350.1313170.1460723.7 (3)
H2a0.49710.4190060.3726113.7 (3)
H3a0.663140.2679290.2424693.7 (3)
H5a0.5670.1050230.2010843.7 (3)
H6a0.400960.2560990.0709433.7 (3)
H8a0.157940.6505220.5651333.7 (3)
H8b0.113390.5261580.4480193.7 (3)
H8c0.188520.6485250.3109653.7 (3)
H9a0.313610.45070.0945903.7 (3)
(Acet_69%_Dual_Rietveld) ??? top
Crystal data top
C8H9NO2c = 7.10271 (14) Å
Mr = 151.16β = 115.7016 (11)°
Monoclinic, P21/aV = 774.04 (3) Å3
a = 12.8890 (2) ÅZ = 4
b = 9.38347 (17) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.437960.349610.1473653.36 (12)
C2a0.511220.3536690.2435673.36 (12)
C3a0.607520.2665930.1728493.36 (12)
C4a0.630560.1754580.0059293.36 (12)
C5a0.557290.1713990.0902733.36 (12)
C6a0.460990.2584750.0195553.36 (12)
C7a0.286930.5151820.3923553.36 (12)
C8a0.178680.59090.4172623.36 (12)
N1a0.343290.4395540.2156443.36 (12)
O1a0.722860.0793560.0585573.36 (12)
O2a0.305530.4984090.5465543.36 (12)
H1a0.787390.1150920.1897083.36 (12)
H2a0.49460.4194450.3640383.36 (12)
H3a0.66040.2695230.2422813.36 (12)
H5a0.573920.1056230.2107443.36 (12)
H6a0.408110.2555450.0889873.36 (12)
H8a0.170730.6818590.4957193.36 (12)
H8b0.111310.5254750.4849863.36 (12)
H8c0.179660.6047920.2769093.36 (12)
H9a0.312820.4355250.1080513.36 (12)
(Acet_69%_Robust) ??? top
Crystal data top
C8H9NO2c = 7.10114 (18) Å
Mr = 151.16β = 115.6974 (15)°
Monoclinic, P21/aV = 773.50 (4) Å3
a = 12.8856 (3) ÅZ = 4
b = 9.3812 (2) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.437740.3523330.1565343.22 (14)
C2a0.513410.3539650.2494893.22 (14)
C3a0.609130.2641520.1753353.22 (14)
C4a0.629160.1727070.0082263.22 (14)
C5a0.553490.1710750.0847293.22 (14)
C6a0.457770.2608880.0105753.22 (14)
C7a0.28870.5056640.3982953.22 (14)
C8a0.180590.5910620.4264873.22 (14)
N1a0.341970.4425530.2129373.22 (14)
O1a0.727460.0861080.0652883.22 (14)
O2a0.308480.4975650.5472103.22 (14)
H1a0.705147.9852380.0749663.22 (14)
H2a0.499040.4195340.3693113.22 (14)
H3a0.663390.2653230.2419863.22 (14)
H5a0.567860.1055060.2045513.22 (14)
H6a0.403510.2597170.0772263.22 (14)
H8a0.137980.6211320.5757673.22 (14)
H8b0.13290.5331850.3750943.22 (14)
H8c0.203540.6725880.3258273.22 (14)
H9a0.311020.4529620.1065933.22 (14)
(Acet_38%_Single_Rietveld) ??? top
Crystal data top
C8H9NO2c = 7.1025 (10) Å
Mr = 151.16β = 115.709 (8)°
Monoclinic, P21/aV = 773.60 (18) Å3
a = 12.8844 (16) ÅZ = 4
b = 9.3824 (12) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.431560.3403450.1826355.6 (9)
C2a0.514790.3392310.2599525.6 (9)
C3a0.610890.2495830.1697125.6 (9)
C4a0.623740.1610480.0021545.6 (9)
C5a0.540510.1621610.0751635.6 (9)
C6a0.444420.251810.0150775.6 (9)
C7a0.29980.4896490.4124515.6 (9)
C8a0.164240.5841840.4739925.6 (9)
N1a0.361710.4366380.1845765.6 (9)
O1a0.741210.0762180.0670605.6 (9)
O2a0.333520.5080620.5443555.6 (9)
H1a0.729340.9743620.0943805.6 (9)
H2a0.505610.4024280.3795555.6 (9)
H3a0.67030.2487870.2249015.6 (9)
H5a0.549690.0989650.1947665.6 (9)
H6a0.385010.2526060.0401125.6 (9)
H8a0.128850.6135660.6241985.6 (9)
H8b0.112680.5230480.4358285.6 (9)
H8c0.178770.6657450.3750875.6 (9)
H9a0.327230.4550090.0849895.6 (9)
(Acet_38%_Dual_Rietveld) ??? top
Crystal data top
C8H9NO2c = 7.1025 (2) Å
Mr = 151.16β = 115.702 (2)°
Monoclinic, P21/aV = 774.05 (4) Å3
a = 12.8887 (4) ÅZ = 4
b = 9.3840 (3) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.436410.3500260.1498564.0 (2)
C2a0.511150.3495220.2415394.0 (2)
C3a0.606020.2615310.1652624.0 (2)
C4a0.626160.1740440.0026984.0 (2)
C5a0.551420.1745480.0943814.0 (2)
C6a0.456550.2625390.0181044.0 (2)
C7a0.288190.5171630.3952444.0 (2)
C8a0.175350.5922390.4227674.0 (2)
N1a0.344090.4393170.2209534.0 (2)
O1a0.724080.0778030.0578024.0 (2)
O2a0.308910.499970.5435814.0 (2)
H1a0.795320.1249340.1625984.0 (2)
H2a0.496520.413060.3635224.0 (2)
H3a0.660290.2611650.2318484.0 (2)
H5a0.566050.111010.2163634.0 (2)
H6a0.402270.2629050.0846894.0 (2)
H8a0.116820.5837520.5714794.0 (2)
H8b0.14890.5520890.3205464.0 (2)
H8c0.192490.6930070.3730444.0 (2)
H9a0.31250.4316270.1152244.0 (2)
(Acet_38%_Robust) ??? top
Crystal data top
C8H9NO2c = 7.1022 (4) Å
Mr = 151.16β = 115.706 (3)°
Monoclinic, P21/aV = 773.82 (6) Å3
a = 12.8869 (6) ÅZ = 4
b = 9.3833 (4) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.436220.355610.1686163.7 (3)
C2a0.518650.352670.2486683.7 (3)
C3a0.611760.2571910.1656323.7 (3)
C4a0.622440.164650.0025443.7 (3)
C5a0.540010.167590.0775083.7 (3)
C6a0.44690.2630690.0055283.7 (3)
C7a0.3010.5069350.3978533.7 (3)
C8a0.181440.5888810.4448043.7 (3)
N1a0.340620.4462120.2114663.7 (3)
O1a0.731410.0858050.0613983.7 (3)
O2a0.314680.4970370.5505073.7 (3)
H1a0.719770.9842370.0903883.7 (3)
H2a0.511050.4184970.3646783.7 (3)
H3a0.670390.25510.2225753.7 (3)
H5a0.547610.1017630.1935183.7 (3)
H6a0.388270.265160.0514153.7 (3)
H8a0.132250.5920760.5990143.7 (3)
H8b0.143070.5420040.3652193.7 (3)
H8c0.198810.6851730.3779013.7 (3)
H9a0.297040.4557380.1249923.7 (3)
(Acet_25%_Single_Rietveld) ??? top
Crystal data top
C8H9NO2c = 7.236 (2) Å
Mr = 151.16β = 117.10 (2)°
Monoclinic, P21/aV = 779.7 (5) Å3
a = 12.656 (5) ÅZ = 4
b = 9.564 (3) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.312260.4506140.43415520 (3)
C2a0.403450.4756530.68590620 (3)
C3a0.591150.3367370.62213620 (3)
C4a0.687660.1727830.30661320 (3)
C5a0.596480.1477450.05486120 (3)
C6a0.408770.286660.11863220 (3)
C7a0.940720.4933790.26421620 (3)
C8a0.911390.2871860.26869920 (3)
N1a0.226590.4292710.20686720 (3)
O1a0.786670.1020770.16169420 (3)
O2a0.082570.3606320.24562920 (3)
H1a0.828740.1855340.24658620 (3)
H2a0.365940.5393610.80851120 (3)
H3a0.626580.3464660.7199620 (3)
H5a0.633980.0840370.06774320 (3)
H6a0.373340.2769310.02080820 (3)
H8a0.846520.2693080.22906220 (3)
H8b0.894490.2484650.40781020 (3)
H8c0.987330.2383380.17740720 (3)
H9a0.254960.3309710.20057020 (3)
(Acet_25%_Dual_Rietveld) ??? top
Crystal data top
C8H9NO2c = 7.1008 (14) Å
Mr = 151.16β = 115.714 (14)°
Monoclinic, P21/aV = 773.8 (3) Å3
a = 12.885 (2) ÅZ = 4
b = 9.3862 (15) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.419310.3329980.17033125 (5)
C2a0.515080.3507120.24931825 (5)
C3a0.637070.2821340.12312425 (5)
C4a0.663290.1958420.08205625 (5)
C5a0.567510.1781280.16104325 (5)
C6a0.445530.2467060.03484925 (5)
C7a0.270270.5178960.51415125 (5)
C8a0.134640.6172630.35455025 (5)
N1a0.319920.4077630.27964025 (5)
O1a0.690830.0250160.09111225 (5)
O2a0.337090.4899780.51028625 (5)
H1a0.709750.9989920.02700825 (5)
H2a0.498390.4056650.37998325 (5)
H3a0.698060.2934150.17342525 (5)
H5a0.584210.1231750.29170825 (5)
H6a0.384540.2354250.08515025 (5)
H8a0.098460.7082720.42618325 (5)
H8b0.077350.5425530.36353125 (5)
H8c0.179310.6272350.19969125 (5)
H9a0.28460.4189830.17986225 (5)
(Acet_25%_Robust) ??? top
Crystal data top
C8H9NO2c = 7.104 (6) Å
Mr = 151.16β = 115.83 (5)°
Monoclinic, P21/aV = 769.4 (10) Å3
a = 12.864 (8) ÅZ = 4
b = 9.354 (5) Å
Data collection top
Double Si(111) monochromator
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C1a0.469520.3627260.2366851.7 (10)
C2a0.589230.3337660.2827121.7 (10)
C3a0.681390.192940.1619561.7 (10)
C4a0.653840.0810740.0048251.7 (10)
C5a0.534130.1100340.0508521.7 (10)
C6a0.441970.250860.0699041.7 (10)
C7a0.302170.4481420.4438131.7 (10)
C8a0.153710.4700430.5216041.7 (10)
N1a0.399850.4061670.2176911.7 (10)
O1a0.750530.9123390.0100531.7 (10)
O2a0.351090.4856940.5054801.7 (10)
H1a0.811620.9428690.0327591.7 (10)
H2a0.605160.3984570.3791591.7 (10)
H3a0.750610.1761930.1885731.7 (10)
H5a0.51820.0453430.1472991.7 (10)
H6a0.372750.2676070.0432871.7 (10)
H8a0.110980.3861760.6079441.7 (10)
H8b0.13950.4857070.3955141.7 (10)
H8c0.1280.563710.5952571.7 (10)
H9a0.378730.3889570.0997621.7 (10)
 

Follow J. Appl. Cryst.
Sign up for e-alerts
Follow J. Appl. Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds