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Dynamic model densities according to Mondal et al. [(2012), Acta Cryst. A68, 568–581] are presented for independent atom models (IAM), IAMs after high-order refinements (IAM-HO), invariom (INV) models and multipole (MP) models of α-glycine, DL-serine, L-alanine and Ala–Tyr–Ala at T ≃ 20 K. Each dynamic model density is used as prior in the calculation of electron density according to the maximum entropy method (MEM). We show that at the bond-critical points (BCPs) of covalent C—C and C—N bonds the IAM-HO and INV priors produce reliable MEM density maps, including reliable values for the density and its Laplacian. The agreement between these MEM density maps and dynamic MP density maps is less good for polar C—O bonds, which is explained by the large spread of values of topological descriptors of C—O bonds in static MP densities. The density and Laplacian at BCPs of hydrogen bonds have similar values in MEM density maps obtained with all four kinds of prior densities. This feature is related to the smaller spatial variation of the densities in these regions, as expressed by small magnitudes of the Laplacians and the densities. It is concluded that the use of the IAM-HO prior instead of the IAM prior leads to improved MEM density maps. This observation shows interesting parallels to MP refinements, where the use of the IAM-HO as an initial model is the accepted procedure for solving MP parameters. A deconvolution of thermal motion and static density that is better than the deconvolution of the IAM appears to be necessary in order to arrive at the best MP models as well as at the best MEM densities.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052519213004879/pi5012sup1.cif
Contains datablocks global, Glycine_IAM, Glycine_IAM_HO, Glycine_HO, Glycine_INV, Glycine_MP

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052519213004879/pi5012Glycine_IAMsup2.hkl
Contains datablock Glycine_IAM

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052519213004879/pi5012Glycine_HOsup3.hkl
Contains datablock Glycine_HO

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052519213004879/pi5012Glycine_INVsup4.hkl
Contains datablock Glycine_INV

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052519213004879/pi5012Glycine_MPsup5.hkl
Contains datablock Glycine_MP

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052519213004879/pi5012sup6.pdf
Extra figures and tables

Computing details top

Program(s) used to refine structure: Volkov et al., (2006) for Glycine_INV, Glycine_MP. Molecular graphics: Volkov et al., (2006) for Glycine_INV, Glycine_MP. Software used to prepare material for publication: Volkov et al., (2006) for Glycine_INV, Glycine_MP.

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
(Glycine_IAM) top
Crystal data top
C2H5NO2V = 303.16 Å3
Mr = 75.1Z = 4
Monoclinic, P21/nF(000) = 160
Hall symbol: -P 2yabcDx = 1.644 Mg m3
a = 5.0866 ÅMo Kα radiation, λ = 0.71069 Å
b = 11.7731 ŵ = 0.15 mm1
c = 5.4595 ÅT = 23 K
β = 111.99° × × mm
Data collection top
3822 independent reflectionsk = ??
3483 reflections with I > 3σ(I)l = ??
h = ??
Refinement top
Refinement on FWeighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0004F2)
R[F2 > 2σ(F2)] = 0.022(Δ/σ)max = 0.001
wR(F2) = 0.051Δρmax = 0.38 e Å3
S = 1.86Δρmin = 0.27 e Å3
3822 reflectionsExtinction correction: anisotropic type I
66 parametersExtinction coefficient: 0.0
Crystal data top
C2H5NO2V = 303.16 Å3
Mr = 75.1Z = 4
Monoclinic, P21/nMo Kα radiation
a = 5.0866 ŵ = 0.15 mm1
b = 11.7731 ÅT = 23 K
c = 5.4595 Å × × mm
β = 111.99°
Data collection top
3822 independent reflections3483 reflections with I > 3σ(I)
Refinement top
R[F2 > 2σ(F2)] = 0.02266 parameters
wR(F2) = 0.051Δρmax = 0.38 e Å3
S = 1.86Δρmin = 0.27 e Å3
3822 reflections
Special details top

Experimental. Destro, R., Roversi, P., Barzaghi, M. and Marsh, R. E. (2000). J. Phys. Chem. A, 104 (5), 1047–1054.

Refinement. Anisotropic extinction correction of type I with parameters 0.003616 0.000878 0.002651 − 0.000828 − 0.002508 0.000052

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.06935 (4)0.125131 (18)0.06580 (4)0.00392 (4)
C20.05800 (4)0.145860 (18)0.21403 (4)0.00489 (4)
N0.29497 (4)0.088367 (17)0.25952 (4)0.00517 (4)
O10.30236 (3)0.093778 (16)0.23659 (3)0.00567 (4)
O20.15544 (4)0.142350 (16)0.10664 (4)0.00603 (4)
H10.282 (2)0.0988 (9)0.4515 (7)0.0219 (19)*
H20.4900 (8)0.1180 (7)0.1342 (13)0.0192 (18)*
H30.283 (2)0.0031 (2)0.2215 (19)0.032 (2)*
H40.0666 (16)0.23758 (14)0.2450 (16)0.0157 (17)*
H50.1430 (8)0.1151 (6)0.3611 (11)0.0085 (14)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.00407 (6)0.00420 (6)0.00385 (6)0.00005 (4)0.00187 (5)0.00008 (4)
C20.00479 (6)0.00604 (7)0.00413 (7)0.00099 (4)0.00201 (5)0.00076 (5)
N0.00510 (6)0.00660 (6)0.00431 (6)0.00099 (4)0.00233 (5)0.00024 (4)
O10.00479 (6)0.00788 (6)0.00406 (6)0.00120 (4)0.00132 (4)0.00082 (4)
O20.00458 (5)0.00837 (6)0.00618 (6)0.00035 (4)0.00321 (4)0.00050 (4)
Geometric parameters (Å, º) top
C1—C21.5267 (3)N—H42.124 (5)
C1—N2.4870 (3)N—H52.108 (4)
C1—O11.2581 (2)O1—O22.2395 (2)
C1—O21.2606 (3)O1—H1i1.745 (6)
C1—H1i2.465 (4)O1—H3ii2.424 (10)
C1—H42.148 (7)O1—H4iii2.379 (5)
C1—H52.174 (5)O2—H2iv1.813 (4)
C2—N1.4822 (3)O2—H3v2.013 (7)
C2—O12.3840 (3)O2—H4vi2.347 (8)
C2—O22.3809 (3)H1—H21.673 (7)
C2—H12.096 (9)H1—H31.685 (12)
C2—H22.100 (5)H1—H42.463 (12)
C2—H32.044 (7)H1—H52.398 (11)
C2—H41.096 (2)H2—H31.669 (9)
C2—H51.098 (4)H2—H3ii2.336 (10)
N—H11.033 (5)H2—H42.452 (9)
N—H21.032 (5)H3—H52.406 (10)
N—H31.032 (4)H4—H51.763 (8)
C2—C1—N33.680 (11)C2—H1—N41.1 (4)
C2—C1—O1117.43 (2)C2—H1—O1vii149.0 (5)
C2—C1—O2117.025 (17)C2—H1—H266.6 (3)
C2—C1—H1i158.0 (2)C2—H1—H364.4 (4)
C2—C1—H428.88 (15)C2—H1—H426.28 (19)
C2—C1—H528.17 (14)C2—H1—H527.24 (18)
N—C1—O185.391 (16)N—H1—O1vii169.1 (9)
N—C1—O2147.775 (14)N—H1—H235.9 (3)
N—C1—H1i127.3 (2)N—H1—H335.3 (4)
N—C1—H453.94 (19)N—H1—H459.0 (5)
N—C1—H553.26 (13)N—H1—H561.4 (5)
O1—C1—O2125.54 (2)O1vii—H1—H2140.3 (7)
O1—C1—H1i41.9 (2)O1vii—H1—H3136.0 (7)
O1—C1—H4119.5 (2)O1vii—H1—H4131.9 (5)
O1—C1—H5136.93 (14)O1vii—H1—H5126.2 (4)
O2—C1—H1i84.0 (2)H2—H1—H359.6 (4)
O2—C1—H4107.6 (2)H2—H1—H469.7 (4)
O2—C1—H594.53 (13)H2—H1—H592.6 (4)
H1i—C1—H4142.4 (3)H3—H1—H488.9 (5)
H1i—C1—H5169.2 (3)H3—H1—H569.7 (5)
H4—C1—H548.2 (2)H4—H1—H542.5 (3)
C1—C2—N111.486 (16)C2—H2—N40.9 (2)
C1—C2—O127.931 (10)C2—H2—O2viii143.6 (4)
C1—C2—O228.141 (10)C2—H2—H166.4 (4)
C1—C2—H1138.69 (19)C2—H2—H364.5 (4)
C1—C2—H297.1 (2)C2—H2—H3ii114.8 (4)
C1—C2—H394.4 (3)C2—H2—H426.46 (15)
C1—C2—H4108.9 (5)N—H2—O2viii169.1 (7)
C1—C2—H5110.8 (3)N—H2—H135.9 (4)
N—C2—O185.009 (12)N—H2—H336.0 (4)
N—C2—O2137.614 (15)N—H2—H3ii113.4 (6)
N—C2—H127.26 (19)N—H2—H459.5 (3)
N—C2—H227.1 (2)O2viii—H2—H1147.6 (5)
N—C2—H328.8 (3)O2viii—H2—H3133.2 (5)
N—C2—H4110.0 (5)O2viii—H2—H3ii56.4 (3)
N—C2—H5108.7 (3)O2viii—H2—H4129.2 (4)
O1—C2—O256.070 (8)H1—H2—H360.5 (5)
O1—C2—H1112.10 (18)H1—H2—H3ii134.6 (6)
O1—C2—H269.2 (2)H1—H2—H470.5 (4)
O1—C2—H374.3 (3)H3—H2—H3ii78.7 (4)
O1—C2—H4112.2 (4)H3—H2—H489.7 (4)
O1—C2—H5130.8 (3)H3ii—H2—H378.7 (4)
O2—C2—H1162.5 (3)H3ii—H2—H4132.1 (5)
O2—C2—H2125.1 (2)C2—H3—N43.8 (4)
O2—C2—H3114.5 (3)C2—H3—O1ii152.7 (4)
O2—C2—H4100.7 (5)C2—H3—O2v116.3 (6)
O2—C2—H588.6 (3)C2—H3—H167.6 (4)
H1—C2—H247.0 (3)C2—H3—H268.0 (2)
H1—C2—H348.0 (4)C2—H3—H2ii126.2 (6)
H1—C2—H495.9 (6)C2—H3—H527.04 (18)
H1—C2—H591.9 (4)N—H3—O1ii109.6 (8)
H2—C2—H347.5 (3)N—H3—O2v160.0 (10)
H2—C2—H495.0 (5)N—H3—H135.3 (4)
H2—C2—H5135.7 (4)N—H3—H236.0 (3)
H3—C2—H4138.7 (6)N—H3—H2ii135.6 (6)
H3—C2—H595.2 (4)N—H3—H561.0 (5)
H4—C2—H5106.9 (5)O1ii—H3—O2v89.84 (18)
C1—N—C234.834 (11)O1ii—H3—H192.9 (6)
C1—N—H1146.4 (5)O1ii—H3—H285.9 (5)
C1—N—H293.1 (4)O1ii—H3—H2ii65.0 (3)
C1—N—H387.1 (7)O1ii—H3—H5159.9 (5)
C1—N—H454.9 (2)O2v—H3—H1152.7 (5)
C1—N—H555.75 (16)O2v—H3—H2147.4 (6)
C2—N—H1111.7 (5)O2v—H3—H2ii48.6 (2)
C2—N—H2112.0 (4)O2v—H3—H5101.9 (5)
C2—N—H3107.4 (7)H1—H3—H259.8 (4)
C2—N—H429.0 (2)H1—H3—H2ii153.0 (7)
C2—N—H529.58 (17)H1—H3—H569.2 (4)
H1—N—H2108.2 (7)H2—H3—H2ii101.3 (5)
H1—N—H3109.4 (8)H2—H3—H592.4 (3)
H1—N—H496.4 (6)H2ii—H3—H2101.3 (5)
H1—N—H593.2 (6)H2ii—H3—H5134.7 (6)
H2—N—H3108.0 (7)C1—H4—C242.3 (3)
H2—N—H495.7 (5)C1—H4—N71.21 (11)
H2—N—H5141.5 (5)C1—H4—O1ix112.6 (4)
H3—N—H4136.4 (7)C1—H4—O2x144.8 (3)
H3—N—H593.7 (6)C1—H4—H194.6 (2)
H4—N—H549.3 (3)C1—H4—H272.9 (2)
C1—O1—C234.639 (14)C1—H4—H566.7 (3)
C1—O1—O227.260 (13)C2—H4—N41.0 (3)
C1—O1—H1i109.2 (3)C2—H4—O1ix140.7 (7)
C1—O1—H3ii134.6 (2)C2—H4—O2x135.3 (6)
C1—O1—H4iii98.45 (15)C2—H4—H157.8 (4)
C2—O1—O261.896 (9)C2—H4—H258.6 (4)
C2—O1—H1i143.1 (3)C2—H4—H536.6 (2)
C2—O1—H3ii102.1 (2)N—H4—O1ix175.7 (4)
C2—O1—H4iii84.08 (17)N—H4—O2x94.4 (4)
O2—O1—H1i82.3 (3)N—H4—H124.62 (17)
O2—O1—H3ii157.40 (19)N—H4—H224.77 (18)
O2—O1—H4iii107.72 (16)N—H4—H564.9 (2)
H1i—O1—H3ii114.8 (4)O1ix—H4—O2x83.49 (9)
H1i—O1—H4iii99.8 (4)O1ix—H4—H1151.1 (4)
H3ii—O1—H4iii84.8 (2)O1ix—H4—H2156.9 (3)
C1—O2—C234.834 (11)O1ix—H4—H5114.3 (4)
C1—O2—O127.202 (11)O2x—H4—H179.2 (4)
C1—O2—H2iv124.6 (2)O2x—H4—H281.0 (3)
C1—O2—H3v109.8 (3)O2x—H4—H5136.8 (5)
C1—O2—H4vi149.45 (14)H1—H4—H239.8 (2)
C2—O2—O162.034 (9)H1—H4—H566.8 (3)
C2—O2—H2iv94.2 (2)H2—H4—H588.6 (3)
C2—O2—H3v122.2 (3)C1—H5—C241.0 (2)
C2—O2—H4vi137.95 (16)C1—H5—N70.99 (12)
O1—O2—H2iv145.4 (2)C1—H5—H195.79 (16)
O1—O2—H3v95.9 (3)C1—H5—H370.3 (3)
O1—O2—H4vi137.19 (16)C1—H5—H465.1 (3)
H2iv—O2—H3v75.0 (4)C2—H5—N41.77 (18)
H2iv—O2—H4vi77.4 (3)C2—H5—H160.9 (3)
H3v—O2—H4vi95.6 (3)C2—H5—H357.8 (3)
C1vii—H1—C2120.4 (4)C2—H5—H436.5 (3)
C1vii—H1—N159.4 (8)N—H5—H125.46 (11)
C1vii—H1—O1vii28.81 (8)N—H5—H325.33 (18)
C1vii—H1—H2160.8 (6)N—H5—H465.8 (3)
C1vii—H1—H3139.3 (5)H1—H5—H341.1 (3)
C1vii—H1—H4108.3 (4)H1—H5—H470.7 (4)
C1vii—H1—H598.1 (3)H3—H5—H489.0 (3)
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z; (iii) x+1/2, y+1/2, z+1/2; (iv) x1, y, z; (v) x, y, z; (vi) x1/2, y+1/2, z+1/2; (vii) x, y, z1; (viii) x+1, y, z; (ix) x1/2, y+1/2, z1/2; (x) x+1/2, y+1/2, z1/2.
(Glycine_IAM_HO) top
Crystal data top
?β = ?°
Mr = ?γ = ?°
?, ?V = ? Å3
a = ? ÅZ = ?
b = ? Å? radiation, λ = ? Å
c = ? Å × × mm
α = ?°
Data collection top
3822 independent reflectionsk = ??
3483 reflections with I > 3σ(I)l = ??
h = ??
Refinement top
Refinement on FWeighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0004F2)
R[F2 > 2σ(F2)] = 0.023(Δ/σ)max < 0.001
wR(F2) = 0.052Δρmax = 0.41 e Å3
S = 1.89Δρmin = 0.26 e Å3
3822 reflectionsExtinction correction: anisotropic type I
1 parametersExtinction coefficient: 0.0
Crystal data top
?β = ?°
Mr = ?γ = ?°
?, ?V = ? Å3
a = ? ÅZ = ?
b = ? Å? radiation, λ = ? Å
c = ? Å × × mm
α = ?°
Data collection top
3822 independent reflections3483 reflections with I > 3σ(I)
Refinement top
R[F2 > 2σ(F2)] = 0.0231 parameters
wR(F2) = 0.052Δρmax = 0.41 e Å3
S = 1.89Δρmin = 0.26 e Å3
3822 reflections
Special details top

Refinement. Anisotropic extinction correction of type I with parameters 0.003616 0.000878 0.002651 − 0.000828 − 0.002508 0.000052

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.0693250.1251530.0658640.0038
C20.0579570.1458640.2140890.0047
N0.2949050.0883780.2595410.005
O10.3021230.0937820.2364710.0055
O20.1552840.1423810.1066030.0058
H10.283790.0984550.4511180.0205*
H20.4895550.1183740.1339460.0193*
H30.2826030.0030110.2217130.034*
H40.0662950.2377890.244690.0164*
H50.1430.115160.361540.006*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0038780.0041990.0036050.0000180.0017690.000002
C20.0047040.0057250.0040060.0008760.0019420.000774
N0.0050040.0063630.004090.0009780.0022390.00023
O10.0046380.0077340.0038820.0012890.0013320.000846
O20.0043570.0081990.0058440.0003450.0030140.000455
Geometric parameters (Å, º) top
C1—C21.5273N—H42.1269
C1—N2.4873N—H52.1076
C1—O11.2571O1—O22.2378
C1—O21.2594O1—H11.7435
C1—H12.4675O1—H32.4279
C1—H42.148O1—H42.3759
C1—H52.1766O2—H21.8142
C2—N1.482O2—H32.0122
C2—O12.3836O2—H42.3486
C2—O22.3803H1—H21.6708
C2—H12.1021H1—H31.6843
C2—H22.0968H1—H42.4736
C2—H32.0425H1—H52.4054
C2—H41.0983H2—H31.6747
C2—H51.0988H2—H32.3389
N—H11.0329H2—H42.45
N—H21.0328H3—H52.4031
N—H31.0326H4—H51.7652
C2—C1—N33.67C2—H1—N40.755
C2—C1—O1117.425C2—H1—O1148.463
C2—C1—O2117.006C2—H1—H266.384
C2—C1—H1157.782C2—H1—H364.18
C2—C1—H428.971C2—H1—H426.198
C2—C1—H528.136C2—H1—H527.164
N—C1—O185.387N—H1—O1169.811
N—C1—O2147.753N—H1—H236.018
N—C1—H1127.126N—H1—H335.364
N—C1—H454.025N—H1—H458.605
N—C1—H553.225N—H1—H560.98
O1—C1—O2125.563O1—H1—H2140.901
O1—C1—H141.743O1—H1—H3136.282
O1—C1—H4119.512O1—H1—H4131.567
O1—C1—H5136.891O1—H1—H5125.761
O2—C1—H184.207H2—H1—H359.886
O2—C1—H4107.524H2—H1—H469.403
O2—C1—H594.545H2—H1—H592.328
H1—C1—H4142.359H3—H1—H488.676
H1—C1—H5169.155H3—H1—H569.425
H4—C1—H548.176H4—H1—H542.394
C1—C2—N111.484C2—H2—N41.038
C1—C2—O127.912C2—H2—O2143.9
C1—C2—O228.126C2—H2—H166.72
C1—C2—H1138.504C2—H2—H364.445
C1—C2—H297.018C2—H2—H3114.971
C1—C2—H394.422C2—H2—H426.525
C1—C2—H4108.687N—H2—O2168.82
C1—C2—H5110.909N—H2—H136.021
N—C2—O185.018N—H2—H335.821
N—C2—O2137.601N—H2—H3113.332
N—C2—H127.066N—H2—H459.801
N—C2—H227.231O2—H2—H1147.101
N—C2—H328.867O2—H2—H3133.025
N—C2—H4110.144O2—H2—H356.267
N—C2—H5108.596O2—H2—H4129.352
O1—C2—O256.037H1—H2—H360.458
O1—C2—H1111.92H1—H2—H3134.268
O1—C2—H269.188H1—H2—H470.926
O1—C2—H374.33H3—H2—H378.755
O1—C2—H4112.061H3—H2—H489.692
O1—C2—H5130.825H3—H2—H378.755
O2—C2—H1162.324H3—H2—H4132.219
O2—C2—H2125.011C2—H3—N43.856
O2—C2—H3114.413C2—H3—O1152.563
O2—C2—H4100.548C2—H3—O2116.497
O2—C2—H588.744C2—H3—H167.89
H1—C2—H246.896C2—H3—H267.845
H1—C2—H347.93C2—H3—H2126.391
H1—C2—H496.135C2—H3—H527.094
H1—C2—H591.979N—H3—O1109.363
H2—C2—H347.709N—H3—O2160.231
H2—C2—H494.979N—H3—H135.375
H2—C2—H5135.743N—H3—H235.829
H3—C2—H4138.984N—H3—H2135.431
H3—C2—H595.063N—H3—H561.091
H4—C2—H5106.921O1—H3—O289.82
C1—N—C234.846O1—H3—H192.467
C1—N—H1146.956O1—H3—H285.909
C1—N—H292.88O1—H3—H264.783
C1—N—H387.011O1—H3—H5159.855
C1—N—H454.815O2—H3—H1152.988
C1—N—H555.814O2—H3—H2147.335
C2—N—H1112.179O2—H3—H248.574
C2—N—H2111.731O2—H3—H5102.098
C2—N—H3107.277H1—H3—H259.657
C2—N—H429H1—H3—H2152.413
C2—N—H529.612H1—H3—H569.566
H1—N—H2107.96H2—H3—H2101.245
H1—N—H3109.26H2—H3—H592.309
H1—N—H496.904H2—H3—H2101.245
H1—N—H593.644H2—H3—H5134.977
H2—N—H3108.35C1—H4—C242.342
H2—N—H495.382C1—H4—N71.16
H2—N—H5141.243C1—H4—O1112.719
H3—N—H4136.251C1—H4—O2144.751
H3—N—H593.512C1—H4—H194.472
H4—N—H549.272C1—H4—H272.844
C1—O1—C234.663C1—H4—H566.762
C1—O1—O227.246C2—H4—N40.856
C1—O1—H1109.571C2—H4—O1140.857
C1—O1—H3134.685C2—H4—O2135
C1—O1—H498.479C2—H4—H157.668
C2—O1—O261.907C2—H4—H258.496
C2—O1—H1143.453C2—H4—H536.549
C2—O1—H3102.129N—H4—O1175.601
C2—O1—H484.127N—H4—O294.276
O2—O1—H182.633N—H4—H124.491
O2—O1—H3157.482N—H4—H224.816
O2—O1—H4107.722N—H4—H564.797
H1—O1—H3114.404O1—H4—O283.579
H1—O1—H499.664O1—H4—H1151.158
H3—O1—H484.731O1—H4—H2156.943
C1—O2—C234.867O1—H4—H5114.341
C1—O2—O127.19O2—H4—H179.071
C1—O2—H2124.774O2—H4—H280.914
C1—O2—H3109.724O2—H4—H5136.591
C1—O2—H4149.55H1—H4—H239.671
C2—O2—O162.056H1—H4—H566.738
C2—O2—H294.286H2—H4—H588.579
C2—O2—H3122.206C1—H5—C240.955
C2—O2—H4138.052C1—H5—N70.96
O1—O2—H2145.573C1—H5—H195.686
O1—O2—H395.83C1—H5—H370.294
O1—O2—H4137.224C1—H5—H465.062
H2—O2—H375.159C2—H5—N41.792
H2—O2—H477.168C2—H5—H160.857
H3—O2—H495.553C2—H5—H357.843
C1—H1—C2119.95C2—H5—H436.53
C1—H1—N158.663N—H5—H125.376
C1—H1—O128.687N—H5—H325.397
C1—H1—H2160.807N—H5—H465.932
C1—H1—H3139.149H1—H5—H341.009
C1—H1—H4107.954H1—H5—H470.868
C1—H1—H597.78H3—H5—H489.135
(Glycine_HO) top
Crystal data top
C2H5NO2V = 303.16 Å3
Mr = 75.1Z = 4
Monoclinic, P21/nF(000) = 160
Hall symbol: -P 2yabcDx = 1.644 Mg m3
a = 5.0866 ÅMo Kα radiation, λ = 0.71069 Å
b = 11.7731 ŵ = 0.15 mm1
c = 5.4595 ÅT = 23 K
β = 111.99° × × mm
Data collection top
3822 independent reflectionsk = ??
3483 reflections with I > 3σ(I)l = ??
h = ??
Refinement top
Refinement on FWeighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0004F2)
R[F2 > 2σ(F2)] = 0.023(Δ/σ)max < 0.001
wR(F2) = 0.052Δρmax = 0.41 e Å3
S = 1.89Δρmin = 0.26 e Å3
3822 reflectionsExtinction correction: anisotropic type I
1 parametersExtinction coefficient: 0.0
Crystal data top
C2H5NO2V = 303.16 Å3
Mr = 75.1Z = 4
Monoclinic, P21/nMo Kα radiation
a = 5.0866 ŵ = 0.15 mm1
b = 11.7731 ÅT = 23 K
c = 5.4595 Å × × mm
β = 111.99°
Data collection top
3822 independent reflections3483 reflections with I > 3σ(I)
Refinement top
R[F2 > 2σ(F2)] = 0.0231 parameters
wR(F2) = 0.052Δρmax = 0.41 e Å3
S = 1.89Δρmin = 0.26 e Å3
3822 reflections
Special details top

Experimental. Destro, R., Roversi, P., Barzaghi, M. and Marsh, R. E. (2000). J. Phys. Chem. A 104 (5), 1047–1054.

Refinement. Anisotropic extinction correction of type I with parameters 0.003616 0.000878 0.002651 − 0.000828 − 0.002508 0.000052

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.0693250.1251530.0658640.0038
C20.0579570.1458640.2140890.0047
N0.2949050.0883780.2595410.005
O10.3021230.0937820.2364710.0055
O20.1552840.1423810.1066030.0058
H10.283790.0984550.4511180.0205*
H20.4895550.1183740.1339460.0193*
H30.2826030.0030110.2217130.034*
H40.0662950.2377890.244690.0164*
H50.1430.115160.361540.006*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0038780.0041990.0036050.0000180.0017690.000002
C20.0047040.0057250.0040060.0008760.0019420.000774
N0.0050040.0063630.004090.0009780.0022390.00023
O10.0046380.0077340.0038820.0012890.0013320.000846
O20.0043570.0081990.0058440.0003450.0030140.000455
Geometric parameters (Å, º) top
C1—C21.5273N—H42.1269
C1—N2.4873N—H52.1076
C1—O11.2571O1—O22.2378
C1—O21.2594O1—H1i1.7435
C1—H1i2.4675O1—H3ii2.4279
C1—H42.148O1—H4iii2.3759
C1—H52.1766O2—H2iv1.8142
C2—N1.482O2—H3v2.0122
C2—O12.3836O2—H4vi2.3486
C2—O22.3803H1—H21.6708
C2—H12.1021H1—H31.6843
C2—H22.0968H1—H42.4736
C2—H32.0425H1—H52.4054
C2—H41.0983H2—H31.6747
C2—H51.0988H2—H3ii2.3389
N—H11.0329H2—H42.45
N—H21.0328H3—H52.4031
N—H31.0326H4—H51.7652
C2—C1—N33.67C2—H1—N40.755
C2—C1—O1117.425C2—H1—O1vii148.463
C2—C1—O2117.006C2—H1—H266.384
C2—C1—H1i157.782C2—H1—H364.18
C2—C1—H428.971C2—H1—H426.198
C2—C1—H528.136C2—H1—H527.164
N—C1—O185.387N—H1—O1vii169.811
N—C1—O2147.753N—H1—H236.018
N—C1—H1i127.126N—H1—H335.364
N—C1—H454.025N—H1—H458.605
N—C1—H553.225N—H1—H560.98
O1—C1—O2125.563O1vii—H1—H2140.901
O1—C1—H1i41.743O1vii—H1—H3136.282
O1—C1—H4119.512O1vii—H1—H4131.567
O1—C1—H5136.891O1vii—H1—H5125.761
O2—C1—H1i84.207H2—H1—H359.886
O2—C1—H4107.524H2—H1—H469.403
O2—C1—H594.545H2—H1—H592.328
H1i—C1—H4142.359H3—H1—H488.676
H1i—C1—H5169.155H3—H1—H569.425
H4—C1—H548.176H4—H1—H542.394
C1—C2—N111.484C2—H2—N41.038
C1—C2—O127.912C2—H2—O2viii143.9
C1—C2—O228.126C2—H2—H166.72
C1—C2—H1138.504C2—H2—H364.445
C1—C2—H297.018C2—H2—H3ii114.971
C1—C2—H394.422C2—H2—H426.525
C1—C2—H4108.687N—H2—O2viii168.82
C1—C2—H5110.909N—H2—H136.021
N—C2—O185.018N—H2—H335.821
N—C2—O2137.601N—H2—H3ii113.332
N—C2—H127.066N—H2—H459.801
N—C2—H227.231O2viii—H2—H1147.101
N—C2—H328.867O2viii—H2—H3133.025
N—C2—H4110.144O2viii—H2—H3ii56.267
N—C2—H5108.596O2viii—H2—H4129.352
O1—C2—O256.037H1—H2—H360.458
O1—C2—H1111.92H1—H2—H3ii134.268
O1—C2—H269.188H1—H2—H470.926
O1—C2—H374.33H3—H2—H3ii78.755
O1—C2—H4112.061H3—H2—H489.692
O1—C2—H5130.825H3ii—H2—H378.755
O2—C2—H1162.324H3ii—H2—H4132.219
O2—C2—H2125.011C2—H3—N43.856
O2—C2—H3114.413C2—H3—O1ii152.563
O2—C2—H4100.548C2—H3—O2v116.497
O2—C2—H588.744C2—H3—H167.89
H1—C2—H246.896C2—H3—H267.845
H1—C2—H347.93C2—H3—H2ii126.391
H1—C2—H496.135C2—H3—H527.094
H1—C2—H591.979N—H3—O1ii109.363
H2—C2—H347.709N—H3—O2v160.231
H2—C2—H494.979N—H3—H135.375
H2—C2—H5135.743N—H3—H235.829
H3—C2—H4138.984N—H3—H2ii135.431
H3—C2—H595.063N—H3—H561.091
H4—C2—H5106.921O1ii—H3—O2v89.82
C1—N—C234.846O1ii—H3—H192.467
C1—N—H1146.956O1ii—H3—H285.909
C1—N—H292.88O1ii—H3—H2ii64.783
C1—N—H387.011O1ii—H3—H5159.855
C1—N—H454.815O2v—H3—H1152.988
C1—N—H555.814O2v—H3—H2147.335
C2—N—H1112.179O2v—H3—H2ii48.574
C2—N—H2111.731O2v—H3—H5102.098
C2—N—H3107.277H1—H3—H259.657
C2—N—H429H1—H3—H2ii152.413
C2—N—H529.612H1—H3—H569.566
H1—N—H2107.96H2—H3—H2ii101.245
H1—N—H3109.26H2—H3—H592.309
H1—N—H496.904H2ii—H3—H2101.245
H1—N—H593.644H2ii—H3—H5134.977
H2—N—H3108.35C1—H4—C242.342
H2—N—H495.382C1—H4—N71.16
H2—N—H5141.243C1—H4—O1ix112.719
H3—N—H4136.251C1—H4—O2x144.751
H3—N—H593.512C1—H4—H194.472
H4—N—H549.272C1—H4—H272.844
C1—O1—C234.663C1—H4—H566.762
C1—O1—O227.246C2—H4—N40.856
C1—O1—H1i109.571C2—H4—O1ix140.857
C1—O1—H3ii134.685C2—H4—O2x135
C1—O1—H4iii98.479C2—H4—H157.668
C2—O1—O261.907C2—H4—H258.496
C2—O1—H1i143.453C2—H4—H536.549
C2—O1—H3ii102.129N—H4—O1ix175.601
C2—O1—H4iii84.127N—H4—O2x94.276
O2—O1—H1i82.633N—H4—H124.491
O2—O1—H3ii157.482N—H4—H224.816
O2—O1—H4iii107.722N—H4—H564.797
H1i—O1—H3ii114.404O1ix—H4—O2x83.579
H1i—O1—H4iii99.664O1ix—H4—H1151.158
H3ii—O1—H4iii84.731O1ix—H4—H2156.943
C1—O2—C234.867O1ix—H4—H5114.341
C1—O2—O127.19O2x—H4—H179.071
C1—O2—H2iv124.774O2x—H4—H280.914
C1—O2—H3v109.724O2x—H4—H5136.591
C1—O2—H4vi149.55H1—H4—H239.671
C2—O2—O162.056H1—H4—H566.738
C2—O2—H2iv94.286H2—H4—H588.579
C2—O2—H3v122.206C1—H5—C240.955
C2—O2—H4vi138.052C1—H5—N70.96
O1—O2—H2iv145.573C1—H5—H195.686
O1—O2—H3v95.83C1—H5—H370.294
O1—O2—H4vi137.224C1—H5—H465.062
H2iv—O2—H3v75.159C2—H5—N41.792
H2iv—O2—H4vi77.168C2—H5—H160.857
H3v—O2—H4vi95.553C2—H5—H357.843
C1vii—H1—C2119.95C2—H5—H436.53
C1vii—H1—N158.663N—H5—H125.376
C1vii—H1—O1vii28.687N—H5—H325.397
C1vii—H1—H2160.807N—H5—H465.932
C1vii—H1—H3139.149H1—H5—H341.009
C1vii—H1—H4107.954H1—H5—H470.868
C1vii—H1—H597.78H3—H5—H489.135
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z; (iii) x+1/2, y+1/2, z+1/2; (iv) x1, y, z; (v) x, y, z; (vi) x1/2, y+1/2, z+1/2; (vii) x, y, z1; (viii) x+1, y, z; (ix) x1/2, y+1/2, z1/2; (x) x+1/2, y+1/2, z1/2.
(Glycine_INV) top
Crystal data top
C2H5NO2V = 303.16 (18) Å3
Mr = 75.1Z = 4
Monoclinic, P21/nF(000) = 160
Hall symbol: -P 2yabcMo Kα radiation, λ = 0.71069 Å
a = 5.087 (2) ŵ = 0.15 mm1
b = 11.773 (3) ÅT = 23 K
c = 5.460 (2) Å × × mm
β = 111.990 (15)°
Data collection top
3822 independent reflectionsk = ??
3603 reflections with F > 3σ Fl = ??
h = ??
Refinement top
Refinement on F0 restraints
Least-squares matrix: full w1 = 1/[s2(Fo)]
R[F2 > 2σ(F2)] = 0.014(Δ/σ)max < 0.001
wR(F2) = 0.019Δρmax = 0.22 e Å3
S = 1.47Δρmin = 0.21 e Å3
3603 reflectionsExtinction correction: Becker-Coppens type 1 Lorentzian anisotropic, Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
52 parameters
Crystal data top
C2H5NO2V = 303.16 (18) Å3
Mr = 75.1Z = 4
Monoclinic, P21/nMo Kα radiation
a = 5.087 (2) ŵ = 0.15 mm1
b = 11.773 (3) ÅT = 23 K
c = 5.460 (2) Å × × mm
β = 111.990 (15)°
Data collection top
3822 independent reflections3603 reflections with F > 3σ F
Refinement top
R[F2 > 2σ(F2)] = 0.01452 parameters
wR(F2) = 0.0190 restraints
S = 1.47Δρmax = 0.22 e Å3
3603 reflectionsΔρmin = 0.21 e Å3
Special details top

Experimental. Destro, R., Roversi, P., Barzaghi, M. and Marsh, R. E. (2000). J. Phys. Chem. A, 104 (5), 1047–1054.

Refinement. Ext coef(1) = 0.11995E+01 0.78511E-01 ext coef(2) = 0.99156E-01 0.77438E-02 ext coef(3) = 0.69059E+00 0.48268E-01 ext coef(4) = −0.14106E+00 0.28781E-01 ext coef(5) = −0.23740E+00 0.55808E-01 ext coef(6) = −0.13787E+00 0.28022E-01

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O(1)0.302131 (18)0.093765 (8)0.236445 (17)0.006
O(2)0.155265 (18)0.142383 (8)0.106606 (19)0.006
N()0.29502 (2)0.088382 (9)0.25956 (2)0.005
C(1)0.06934 (2)0.125158 (9)0.06580 (2)0.004
C(2)0.05794 (2)0.145881 (10)0.21407 (2)0.005
H(4)0.0724710.2371670.2421490.02010 (2)*
H(5)0.1408960.1129050.3572050.01810 (2)*
H(1)0.2815380.1000260.4514420.01909 (2)*
H(2)0.4910250.1191330.1389170.01509 (2)*
H(3)0.2906780.0023130.2244910.01609 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O(1)0.00480 (3)0.00803 (3)0.00401 (3)0.001315 (19)0.00150 (2)0.00089 (2)
O(2)0.00449 (3)0.00851 (3)0.00585 (3)0.000425 (19)0.00302 (2)0.00037 (2)
N()0.00513 (3)0.00657 (3)0.00434 (3)0.00102 (2)0.00236 (2)0.00023 (2)
C(1)0.00382 (3)0.00450 (3)0.00383 (3)0.00010 (2)0.00181 (2)0.00004 (2)
C(2)0.00491 (3)0.00592 (3)0.00417 (3)0.00095 (2)0.00208 (2)0.00077 (2)
Geometric parameters (Å, º) top
O(1)—C(1)1.2572 (1)N()—H(3)1.0330 (1)
O(2)—C(1)1.2596 (1)C(1)—C(2)1.5268 (2)
N()—H(1)1.0330 (1)C(2)—H(4)1.0920 (1)
N()—H(2)1.0330 (1)C(2)—H(5)1.0920 (1)
H(1)—N()—H(2)106.371 (8)O(2)—C(1)—C(2)117.011 (10)
H(1)—N()—H(3)108.677 (9)C(1)—C(2)—H(4)108.576 (9)
H(2)—N()—H(3)107.947 (9)C(1)—C(2)—H(5)109.712 (9)
O(1)—C(1)—O(2)125.540 (10)H(4)—C(2)—H(5)110.039 (9)
O(1)—C(1)—C(2)117.443 (9)
(Glycine_MP) top
Crystal data top
C2H5NO2V = 303.16 (18) Å3
Mr = 75.1Z = 4
Monoclinic, P21/nF(000) = 160
Hall symbol: -P 2yabcMo Kα radiation, λ = 0.71069 Å
a = 5.087 (2) ŵ = 0.15 mm1
b = 11.773 (3) ÅT = 23 K
c = 5.460 (2) Å × × mm
β = 111.990 (15)°
Data collection top
3822 independent reflectionsk = ??
3603 reflections with F > 3σ Fl = ??
h = ??
Refinement top
Refinement on F0 restraints
Least-squares matrix: full w1 = 1/[s2(Fo)]
R[F2 > 2σ(F2)] = 0.012(Δ/σ)max < 0.001
wR(F2) = 0.015Δρmax = 0.15 e Å3
S = 1.18Δρmin = 0.13 e Å3
3603 reflectionsExtinction correction: Becker-Coppens type 1 Lorentzian anisotropic, Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
130 parameters
Crystal data top
C2H5NO2V = 303.16 (18) Å3
Mr = 75.1Z = 4
Monoclinic, P21/nMo Kα radiation
a = 5.087 (2) ŵ = 0.15 mm1
b = 11.773 (3) ÅT = 23 K
c = 5.460 (2) Å × × mm
β = 111.990 (15)°
Data collection top
3822 independent reflections3603 reflections with F > 3σ F
Refinement top
R[F2 > 2σ(F2)] = 0.012130 parameters
wR(F2) = 0.0150 restraints
S = 1.18Δρmax = 0.15 e Å3
3603 reflectionsΔρmin = 0.13 e Å3
Special details top

Experimental. Destro, R., Roversi, P., Barzaghi, M. and Marsh, R. E. (2000). J. Phys. Chem. A 104 (5), 1047–1054.

Refinement. Ext coef(1) = 0.12107E+01 0.64593E-01 ext coef(2) = 0.99705E-01 0.63392E-02 ext coef(3) = 0.62779E+00 0.36474E-01 ext coef(4) = −0.15660E+00 0.23354E-01 ext coef(5) = −0.19481E+00 0.43817E-01 ext coef(6) = −0.11777E+00 0.21611E-01

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O(1)0.302156 (19)0.093778 (7)0.236474 (19)0.006
O(2)0.155320 (19)0.142400 (7)0.10657 (2)0.006
N0.294958 (17)0.088387 (7)0.259561 (16)0.005
C(1)0.069329 (18)0.125159 (8)0.065779 (18)0.004
C(2)0.057957 (19)0.145858 (8)0.214077 (18)0.005
H(4)0.0744770.2371110.2411880.02009 (2)*
H(5)0.1401670.11370.3600190.01809 (2)*
H(1)0.2779370.0996960.4525560.01911 (2)*
H(2)0.4893210.1189960.1347530.01511 (2)*
H(3)0.2902250.0024890.2228360.01611 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O(1)0.00483 (3)0.00800 (3)0.00403 (3)0.001313 (17)0.00146 (2)0.000892 (18)
O(2)0.00453 (3)0.00847 (3)0.00595 (3)0.000394 (17)0.00305 (2)0.000393 (19)
N0.00519 (3)0.00658 (3)0.00432 (3)0.000974 (18)0.002341 (19)0.000239 (18)
C(1)0.00387 (3)0.00459 (3)0.00381 (3)0.000101 (18)0.00184 (2)0.000050 (19)
C(2)0.00491 (3)0.00593 (3)0.00415 (3)0.000897 (19)0.00203 (2)0.00075 (2)
Geometric parameters (Å, º) top
O(1)—C(1)1.2574 (1)N—H(3)1.0330 (1)
O(2)—C(1)1.2598 (1)C(1)—C(2)1.5267 (1)
N—H(1)1.0330 (1)C(2)—H(4)1.0920 (1)
N—H(2)1.0330 (1)C(2)—H(5)1.0920 (1)
H(1)—N—H(2)108.773 (7)O(2)—C(1)—C(2)117.013 (9)
H(1)—N—H(3)108.966 (8)C(1)—C(2)—H(4)108.462 (8)
H(2)—N—H(3)107.433 (7)C(1)—C(2)—H(5)110.710 (8)
O(1)—C(1)—O(2)125.541 (10)H(4)—C(2)—H(5)109.817 (8)
O(1)—C(1)—C(2)117.441 (8)

Experimental details

(Glycine_IAM)(Glycine_IAM_HO)(Glycine_HO)(Glycine_INV)
Crystal data
Chemical formulaC2H5NO2?C2H5NO2C2H5NO2
Mr75.1?75.175.1
Crystal system, space groupMonoclinic, P21/n?, ?Monoclinic, P21/nMonoclinic, P21/n
Temperature (K)23?2323
a, b, c (Å)5.0866, 11.7731, 5.4595?, ?, ?5.0866, 11.7731, 5.45955.087 (2), 11.773 (3), 5.460 (2)
β (°)90, 111.99, 90?, ?, ?90, 111.99, 9090, 111.990 (15), 90
V3)303.16?303.16303.16 (18)
Z4?44
Radiation typeMo Kα?, λ = ? ÅMo KαMo Kα
µ (mm1)0.15?0.150.15
Crystal size (mm) × × × × × × × ×
Data collection
Diffractometer????
Absorption correction??
No. of measured, independent and
observed reflections
?, 3822, 3483 [I > 3σ(I)]?, 3822, 3483 [I > 3σ(I)]?, 3822, 3483 [I > 3σ(I)]?, 3822, 3603 (F > 3σ F)
Rint????
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.022, 0.051, 1.86 0.023, 0.052, 1.89 0.023, 0.052, 1.89 0.014, 0.019, 1.47
No. of reflections3822382238223603
No. of parameters661152
No. of restraints???0
Δρmax, Δρmin (e Å3)0.38, 0.270.41, 0.260.41, 0.260.22, 0.21


(Glycine_MP)
Crystal data
Chemical formulaC2H5NO2
Mr75.1
Crystal system, space groupMonoclinic, P21/n
Temperature (K)23
a, b, c (Å)5.087 (2), 11.773 (3), 5.460 (2)
β (°)90, 111.990 (15), 90
V3)303.16 (18)
Z4
Radiation typeMo Kα
µ (mm1)0.15
Crystal size (mm) × ×
Data collection
Diffractometer?
Absorption correction?
No. of measured, independent and
observed reflections
?, 3822, 3603 (F > 3σ F)
Rint?
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.012, 0.015, 1.18
No. of reflections3603
No. of parameters130
No. of restraints0
Δρmax, Δρmin (e Å3)0.15, 0.13

Computer programs: Volkov et al., (2006).

Selected geometric parameters (Å, º) for (Glycine_IAM) top
C1—C21.5267 (3)N—H42.124 (5)
C1—N2.4870 (3)N—H52.108 (4)
C1—O11.2581 (2)O1—O22.2395 (2)
C1—O21.2606 (3)O1—H1i1.745 (6)
C1—H1i2.465 (4)O1—H3ii2.424 (10)
C1—H42.148 (7)O1—H4iii2.379 (5)
C1—H52.174 (5)O2—H2iv1.813 (4)
C2—N1.4822 (3)O2—H3v2.013 (7)
C2—O12.3840 (3)O2—H4vi2.347 (8)
C2—O22.3809 (3)H1—H21.673 (7)
C2—H12.096 (9)H1—H31.685 (12)
C2—H22.100 (5)H1—H42.463 (12)
C2—H32.044 (7)H1—H52.398 (11)
C2—H41.096 (2)H2—H31.669 (9)
C2—H51.098 (4)H2—H3ii2.336 (10)
N—H11.033 (5)H2—H42.452 (9)
N—H21.032 (5)H3—H52.406 (10)
N—H31.032 (4)H4—H51.763 (8)
C2—C1—N33.680 (11)C2—H1—N41.1 (4)
C2—C1—O1117.43 (2)C2—H1—O1vii149.0 (5)
C2—C1—O2117.025 (17)C2—H1—H266.6 (3)
C2—C1—H1i158.0 (2)C2—H1—H364.4 (4)
C2—C1—H428.88 (15)C2—H1—H426.28 (19)
C2—C1—H528.17 (14)C2—H1—H527.24 (18)
N—C1—O185.391 (16)N—H1—O1vii169.1 (9)
N—C1—O2147.775 (14)N—H1—H235.9 (3)
N—C1—H1i127.3 (2)N—H1—H335.3 (4)
N—C1—H453.94 (19)N—H1—H459.0 (5)
N—C1—H553.26 (13)N—H1—H561.4 (5)
O1—C1—O2125.54 (2)O1vii—H1—H2140.3 (7)
O1—C1—H1i41.9 (2)O1vii—H1—H3136.0 (7)
O1—C1—H4119.5 (2)O1vii—H1—H4131.9 (5)
O1—C1—H5136.93 (14)O1vii—H1—H5126.2 (4)
O2—C1—H1i84.0 (2)H2—H1—H359.6 (4)
O2—C1—H4107.6 (2)H2—H1—H469.7 (4)
O2—C1—H594.53 (13)H2—H1—H592.6 (4)
H1i—C1—H4142.4 (3)H3—H1—H488.9 (5)
H1i—C1—H5169.2 (3)H3—H1—H569.7 (5)
H4—C1—H548.2 (2)H4—H1—H542.5 (3)
C1—C2—N111.486 (16)C2—H2—N40.9 (2)
C1—C2—O127.931 (10)C2—H2—O2viii143.6 (4)
C1—C2—O228.141 (10)C2—H2—H166.4 (4)
C1—C2—H1138.69 (19)C2—H2—H364.5 (4)
C1—C2—H297.1 (2)C2—H2—H3ii114.8 (4)
C1—C2—H394.4 (3)C2—H2—H426.46 (15)
C1—C2—H4108.9 (5)N—H2—O2viii169.1 (7)
C1—C2—H5110.8 (3)N—H2—H135.9 (4)
N—C2—O185.009 (12)N—H2—H336.0 (4)
N—C2—O2137.614 (15)N—H2—H3ii113.4 (6)
N—C2—H127.26 (19)N—H2—H459.5 (3)
N—C2—H227.1 (2)O2viii—H2—H1147.6 (5)
N—C2—H328.8 (3)O2viii—H2—H3133.2 (5)
N—C2—H4110.0 (5)O2viii—H2—H3ii56.4 (3)
N—C2—H5108.7 (3)O2viii—H2—H4129.2 (4)
O1—C2—O256.070 (8)H1—H2—H360.5 (5)
O1—C2—H1112.10 (18)H1—H2—H3ii134.6 (6)
O1—C2—H269.2 (2)H1—H2—H470.5 (4)
O1—C2—H374.3 (3)H3—H2—H3ii78.7 (4)
O1—C2—H4112.2 (4)H3—H2—H489.7 (4)
O1—C2—H5130.8 (3)H3ii—H2—H378.7 (4)
O2—C2—H1162.5 (3)H3ii—H2—H4132.1 (5)
O2—C2—H2125.1 (2)C2—H3—N43.8 (4)
O2—C2—H3114.5 (3)C2—H3—O1ii152.7 (4)
O2—C2—H4100.7 (5)C2—H3—O2v116.3 (6)
O2—C2—H588.6 (3)C2—H3—H167.6 (4)
H1—C2—H247.0 (3)C2—H3—H268.0 (2)
H1—C2—H348.0 (4)C2—H3—H2ii126.2 (6)
H1—C2—H495.9 (6)C2—H3—H527.04 (18)
H1—C2—H591.9 (4)N—H3—O1ii109.6 (8)
H2—C2—H347.5 (3)N—H3—O2v160.0 (10)
H2—C2—H495.0 (5)N—H3—H135.3 (4)
H2—C2—H5135.7 (4)N—H3—H236.0 (3)
H3—C2—H4138.7 (6)N—H3—H2ii135.6 (6)
H3—C2—H595.2 (4)N—H3—H561.0 (5)
H4—C2—H5106.9 (5)O1ii—H3—O2v89.84 (18)
C1—N—C234.834 (11)O1ii—H3—H192.9 (6)
C1—N—H1146.4 (5)O1ii—H3—H285.9 (5)
C1—N—H293.1 (4)O1ii—H3—H2ii65.0 (3)
C1—N—H387.1 (7)O1ii—H3—H5159.9 (5)
C1—N—H454.9 (2)O2v—H3—H1152.7 (5)
C1—N—H555.75 (16)O2v—H3—H2147.4 (6)
C2—N—H1111.7 (5)O2v—H3—H2ii48.6 (2)
C2—N—H2112.0 (4)O2v—H3—H5101.9 (5)
C2—N—H3107.4 (7)H1—H3—H259.8 (4)
C2—N—H429.0 (2)H1—H3—H2ii153.0 (7)
C2—N—H529.58 (17)H1—H3—H569.2 (4)
H1—N—H2108.2 (7)H2—H3—H2ii101.3 (5)
H1—N—H3109.4 (8)H2—H3—H592.4 (3)
H1—N—H496.4 (6)H2ii—H3—H2101.3 (5)
H1—N—H593.2 (6)H2ii—H3—H5134.7 (6)
H2—N—H3108.0 (7)C1—H4—C242.3 (3)
H2—N—H495.7 (5)C1—H4—N71.21 (11)
H2—N—H5141.5 (5)C1—H4—O1ix112.6 (4)
H3—N—H4136.4 (7)C1—H4—O2x144.8 (3)
H3—N—H593.7 (6)C1—H4—H194.6 (2)
H4—N—H549.3 (3)C1—H4—H272.9 (2)
C1—O1—C234.639 (14)C1—H4—H566.7 (3)
C1—O1—O227.260 (13)C2—H4—N41.0 (3)
C1—O1—H1i109.2 (3)C2—H4—O1ix140.7 (7)
C1—O1—H3ii134.6 (2)C2—H4—O2x135.3 (6)
C1—O1—H4iii98.45 (15)C2—H4—H157.8 (4)
C2—O1—O261.896 (9)C2—H4—H258.6 (4)
C2—O1—H1i143.1 (3)C2—H4—H536.6 (2)
C2—O1—H3ii102.1 (2)N—H4—O1ix175.7 (4)
C2—O1—H4iii84.08 (17)N—H4—O2x94.4 (4)
O2—O1—H1i82.3 (3)N—H4—H124.62 (17)
O2—O1—H3ii157.40 (19)N—H4—H224.77 (18)
O2—O1—H4iii107.72 (16)N—H4—H564.9 (2)
H1i—O1—H3ii114.8 (4)O1ix—H4—O2x83.49 (9)
H1i—O1—H4iii99.8 (4)O1ix—H4—H1151.1 (4)
H3ii—O1—H4iii84.8 (2)O1ix—H4—H2156.9 (3)
C1—O2—C234.834 (11)O1ix—H4—H5114.3 (4)
C1—O2—O127.202 (11)O2x—H4—H179.2 (4)
C1—O2—H2iv124.6 (2)O2x—H4—H281.0 (3)
C1—O2—H3v109.8 (3)O2x—H4—H5136.8 (5)
C1—O2—H4vi149.45 (14)H1—H4—H239.8 (2)
C2—O2—O162.034 (9)H1—H4—H566.8 (3)
C2—O2—H2iv94.2 (2)H2—H4—H588.6 (3)
C2—O2—H3v122.2 (3)C1—H5—C241.0 (2)
C2—O2—H4vi137.95 (16)C1—H5—N70.99 (12)
O1—O2—H2iv145.4 (2)C1—H5—H195.79 (16)
O1—O2—H3v95.9 (3)C1—H5—H370.3 (3)
O1—O2—H4vi137.19 (16)C1—H5—H465.1 (3)
H2iv—O2—H3v75.0 (4)C2—H5—N41.77 (18)
H2iv—O2—H4vi77.4 (3)C2—H5—H160.9 (3)
H3v—O2—H4vi95.6 (3)C2—H5—H357.8 (3)
C1vii—H1—C2120.4 (4)C2—H5—H436.5 (3)
C1vii—H1—N159.4 (8)N—H5—H125.46 (11)
C1vii—H1—O1vii28.81 (8)N—H5—H325.33 (18)
C1vii—H1—H2160.8 (6)N—H5—H465.8 (3)
C1vii—H1—H3139.3 (5)H1—H5—H341.1 (3)
C1vii—H1—H4108.3 (4)H1—H5—H470.7 (4)
C1vii—H1—H598.1 (3)H3—H5—H489.0 (3)
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z; (iii) x+1/2, y+1/2, z+1/2; (iv) x1, y, z; (v) x, y, z; (vi) x1/2, y+1/2, z+1/2; (vii) x, y, z1; (viii) x+1, y, z; (ix) x1/2, y+1/2, z1/2; (x) x+1/2, y+1/2, z1/2.
Selected geometric parameters (Å, º) for (Glycine_IAM_HO) top
C1—C21.5273N—H42.1269
C1—N2.4873N—H52.1076
C1—O11.2571O1—O22.2378
C1—O21.2594O1—H11.7435
C1—H12.4675O1—H32.4279
C1—H42.148O1—H42.3759
C1—H52.1766O2—H21.8142
C2—N1.482O2—H32.0122
C2—O12.3836O2—H42.3486
C2—O22.3803H1—H21.6708
C2—H12.1021H1—H31.6843
C2—H22.0968H1—H42.4736
C2—H32.0425H1—H52.4054
C2—H41.0983H2—H31.6747
C2—H51.0988H2—H32.3389
N—H11.0329H2—H42.45
N—H21.0328H3—H52.4031
N—H31.0326H4—H51.7652
C2—C1—N33.67C2—H1—N40.755
C2—C1—O1117.425C2—H1—O1148.463
C2—C1—O2117.006C2—H1—H266.384
C2—C1—H1157.782C2—H1—H364.18
C2—C1—H428.971C2—H1—H426.198
C2—C1—H528.136C2—H1—H527.164
N—C1—O185.387N—H1—O1169.811
N—C1—O2147.753N—H1—H236.018
N—C1—H1127.126N—H1—H335.364
N—C1—H454.025N—H1—H458.605
N—C1—H553.225N—H1—H560.98
O1—C1—O2125.563O1—H1—H2140.901
O1—C1—H141.743O1—H1—H3136.282
O1—C1—H4119.512O1—H1—H4131.567
O1—C1—H5136.891O1—H1—H5125.761
O2—C1—H184.207H2—H1—H359.886
O2—C1—H4107.524H2—H1—H469.403
O2—C1—H594.545H2—H1—H592.328
H1—C1—H4142.359H3—H1—H488.676
H1—C1—H5169.155H3—H1—H569.425
H4—C1—H548.176H4—H1—H542.394
C1—C2—N111.484C2—H2—N41.038
C1—C2—O127.912C2—H2—O2143.9
C1—C2—O228.126C2—H2—H166.72
C1—C2—H1138.504C2—H2—H364.445
C1—C2—H297.018C2—H2—H3114.971
C1—C2—H394.422C2—H2—H426.525
C1—C2—H4108.687N—H2—O2168.82
C1—C2—H5110.909N—H2—H136.021
N—C2—O185.018N—H2—H335.821
N—C2—O2137.601N—H2—H3113.332
N—C2—H127.066N—H2—H459.801
N—C2—H227.231O2—H2—H1147.101
N—C2—H328.867O2—H2—H3133.025
N—C2—H4110.144O2—H2—H356.267
N—C2—H5108.596O2—H2—H4129.352
O1—C2—O256.037H1—H2—H360.458
O1—C2—H1111.92H1—H2—H3134.268
O1—C2—H269.188H1—H2—H470.926
O1—C2—H374.33H3—H2—H378.755
O1—C2—H4112.061H3—H2—H489.692
O1—C2—H5130.825H3—H2—H378.755
O2—C2—H1162.324H3—H2—H4132.219
O2—C2—H2125.011C2—H3—N43.856
O2—C2—H3114.413C2—H3—O1152.563
O2—C2—H4100.548C2—H3—O2116.497
O2—C2—H588.744C2—H3—H167.89
H1—C2—H246.896C2—H3—H267.845
H1—C2—H347.93C2—H3—H2126.391
H1—C2—H496.135C2—H3—H527.094
H1—C2—H591.979N—H3—O1109.363
H2—C2—H347.709N—H3—O2160.231
H2—C2—H494.979N—H3—H135.375
H2—C2—H5135.743N—H3—H235.829
H3—C2—H4138.984N—H3—H2135.431
H3—C2—H595.063N—H3—H561.091
H4—C2—H5106.921O1—H3—O289.82
C1—N—C234.846O1—H3—H192.467
C1—N—H1146.956O1—H3—H285.909
C1—N—H292.88O1—H3—H264.783
C1—N—H387.011O1—H3—H5159.855
C1—N—H454.815O2—H3—H1152.988
C1—N—H555.814O2—H3—H2147.335
C2—N—H1112.179O2—H3—H248.574
C2—N—H2111.731O2—H3—H5102.098
C2—N—H3107.277H1—H3—H259.657
C2—N—H429H1—H3—H2152.413
C2—N—H529.612H1—H3—H569.566
H1—N—H2107.96H2—H3—H2101.245
H1—N—H3109.26H2—H3—H592.309
H1—N—H496.904H2—H3—H2101.245
H1—N—H593.644H2—H3—H5134.977
H2—N—H3108.35C1—H4—C242.342
H2—N—H495.382C1—H4—N71.16
H2—N—H5141.243C1—H4—O1112.719
H3—N—H4136.251C1—H4—O2144.751
H3—N—H593.512C1—H4—H194.472
H4—N—H549.272C1—H4—H272.844
C1—O1—C234.663C1—H4—H566.762
C1—O1—O227.246C2—H4—N40.856
C1—O1—H1109.571C2—H4—O1140.857
C1—O1—H3134.685C2—H4—O2135
C1—O1—H498.479C2—H4—H157.668
C2—O1—O261.907C2—H4—H258.496
C2—O1—H1143.453C2—H4—H536.549
C2—O1—H3102.129N—H4—O1175.601
C2—O1—H484.127N—H4—O294.276
O2—O1—H182.633N—H4—H124.491
O2—O1—H3157.482N—H4—H224.816
O2—O1—H4107.722N—H4—H564.797
H1—O1—H3114.404O1—H4—O283.579
H1—O1—H499.664O1—H4—H1151.158
H3—O1—H484.731O1—H4—H2156.943
C1—O2—C234.867O1—H4—H5114.341
C1—O2—O127.19O2—H4—H179.071
C1—O2—H2124.774O2—H4—H280.914
C1—O2—H3109.724O2—H4—H5136.591
C1—O2—H4149.55H1—H4—H239.671
C2—O2—O162.056H1—H4—H566.738
C2—O2—H294.286H2—H4—H588.579
C2—O2—H3122.206C1—H5—C240.955
C2—O2—H4138.052C1—H5—N70.96
O1—O2—H2145.573C1—H5—H195.686
O1—O2—H395.83C1—H5—H370.294
O1—O2—H4137.224C1—H5—H465.062
H2—O2—H375.159C2—H5—N41.792
H2—O2—H477.168C2—H5—H160.857
H3—O2—H495.553C2—H5—H357.843
C1—H1—C2119.95C2—H5—H436.53
C1—H1—N158.663N—H5—H125.376
C1—H1—O128.687N—H5—H325.397
C1—H1—H2160.807N—H5—H465.932
C1—H1—H3139.149H1—H5—H341.009
C1—H1—H4107.954H1—H5—H470.868
C1—H1—H597.78H3—H5—H489.135
Selected geometric parameters (Å, º) for (Glycine_HO) top
C1—C21.5273N—H42.1269
C1—N2.4873N—H52.1076
C1—O11.2571O1—O22.2378
C1—O21.2594O1—H1i1.7435
C1—H1i2.4675O1—H3ii2.4279
C1—H42.148O1—H4iii2.3759
C1—H52.1766O2—H2iv1.8142
C2—N1.482O2—H3v2.0122
C2—O12.3836O2—H4vi2.3486
C2—O22.3803H1—H21.6708
C2—H12.1021H1—H31.6843
C2—H22.0968H1—H42.4736
C2—H32.0425H1—H52.4054
C2—H41.0983H2—H31.6747
C2—H51.0988H2—H3ii2.3389
N—H11.0329H2—H42.45
N—H21.0328H3—H52.4031
N—H31.0326H4—H51.7652
C2—C1—N33.67C2—H1—N40.755
C2—C1—O1117.425C2—H1—O1vii148.463
C2—C1—O2117.006C2—H1—H266.384
C2—C1—H1i157.782C2—H1—H364.18
C2—C1—H428.971C2—H1—H426.198
C2—C1—H528.136C2—H1—H527.164
N—C1—O185.387N—H1—O1vii169.811
N—C1—O2147.753N—H1—H236.018
N—C1—H1i127.126N—H1—H335.364
N—C1—H454.025N—H1—H458.605
N—C1—H553.225N—H1—H560.98
O1—C1—O2125.563O1vii—H1—H2140.901
O1—C1—H1i41.743O1vii—H1—H3136.282
O1—C1—H4119.512O1vii—H1—H4131.567
O1—C1—H5136.891O1vii—H1—H5125.761
O2—C1—H1i84.207H2—H1—H359.886
O2—C1—H4107.524H2—H1—H469.403
O2—C1—H594.545H2—H1—H592.328
H1i—C1—H4142.359H3—H1—H488.676
H1i—C1—H5169.155H3—H1—H569.425
H4—C1—H548.176H4—H1—H542.394
C1—C2—N111.484C2—H2—N41.038
C1—C2—O127.912C2—H2—O2viii143.9
C1—C2—O228.126C2—H2—H166.72
C1—C2—H1138.504C2—H2—H364.445
C1—C2—H297.018C2—H2—H3ii114.971
C1—C2—H394.422C2—H2—H426.525
C1—C2—H4108.687N—H2—O2viii168.82
C1—C2—H5110.909N—H2—H136.021
N—C2—O185.018N—H2—H335.821
N—C2—O2137.601N—H2—H3ii113.332
N—C2—H127.066N—H2—H459.801
N—C2—H227.231O2viii—H2—H1147.101
N—C2—H328.867O2viii—H2—H3133.025
N—C2—H4110.144O2viii—H2—H3ii56.267
N—C2—H5108.596O2viii—H2—H4129.352
O1—C2—O256.037H1—H2—H360.458
O1—C2—H1111.92H1—H2—H3ii134.268
O1—C2—H269.188H1—H2—H470.926
O1—C2—H374.33H3—H2—H3ii78.755
O1—C2—H4112.061H3—H2—H489.692
O1—C2—H5130.825H3ii—H2—H378.755
O2—C2—H1162.324H3ii—H2—H4132.219
O2—C2—H2125.011C2—H3—N43.856
O2—C2—H3114.413C2—H3—O1ii152.563
O2—C2—H4100.548C2—H3—O2v116.497
O2—C2—H588.744C2—H3—H167.89
H1—C2—H246.896C2—H3—H267.845
H1—C2—H347.93C2—H3—H2ii126.391
H1—C2—H496.135C2—H3—H527.094
H1—C2—H591.979N—H3—O1ii109.363
H2—C2—H347.709N—H3—O2v160.231
H2—C2—H494.979N—H3—H135.375
H2—C2—H5135.743N—H3—H235.829
H3—C2—H4138.984N—H3—H2ii135.431
H3—C2—H595.063N—H3—H561.091
H4—C2—H5106.921O1ii—H3—O2v89.82
C1—N—C234.846O1ii—H3—H192.467
C1—N—H1146.956O1ii—H3—H285.909
C1—N—H292.88O1ii—H3—H2ii64.783
C1—N—H387.011O1ii—H3—H5159.855
C1—N—H454.815O2v—H3—H1152.988
C1—N—H555.814O2v—H3—H2147.335
C2—N—H1112.179O2v—H3—H2ii48.574
C2—N—H2111.731O2v—H3—H5102.098
C2—N—H3107.277H1—H3—H259.657
C2—N—H429H1—H3—H2ii152.413
C2—N—H529.612H1—H3—H569.566
H1—N—H2107.96H2—H3—H2ii101.245
H1—N—H3109.26H2—H3—H592.309
H1—N—H496.904H2ii—H3—H2101.245
H1—N—H593.644H2ii—H3—H5134.977
H2—N—H3108.35C1—H4—C242.342
H2—N—H495.382C1—H4—N71.16
H2—N—H5141.243C1—H4—O1ix112.719
H3—N—H4136.251C1—H4—O2x144.751
H3—N—H593.512C1—H4—H194.472
H4—N—H549.272C1—H4—H272.844
C1—O1—C234.663C1—H4—H566.762
C1—O1—O227.246C2—H4—N40.856
C1—O1—H1i109.571C2—H4—O1ix140.857
C1—O1—H3ii134.685C2—H4—O2x135
C1—O1—H4iii98.479C2—H4—H157.668
C2—O1—O261.907C2—H4—H258.496
C2—O1—H1i143.453C2—H4—H536.549
C2—O1—H3ii102.129N—H4—O1ix175.601
C2—O1—H4iii84.127N—H4—O2x94.276
O2—O1—H1i82.633N—H4—H124.491
O2—O1—H3ii157.482N—H4—H224.816
O2—O1—H4iii107.722N—H4—H564.797
H1i—O1—H3ii114.404O1ix—H4—O2x83.579
H1i—O1—H4iii99.664O1ix—H4—H1151.158
H3ii—O1—H4iii84.731O1ix—H4—H2156.943
C1—O2—C234.867O1ix—H4—H5114.341
C1—O2—O127.19O2x—H4—H179.071
C1—O2—H2iv124.774O2x—H4—H280.914
C1—O2—H3v109.724O2x—H4—H5136.591
C1—O2—H4vi149.55H1—H4—H239.671
C2—O2—O162.056H1—H4—H566.738
C2—O2—H2iv94.286H2—H4—H588.579
C2—O2—H3v122.206C1—H5—C240.955
C2—O2—H4vi138.052C1—H5—N70.96
O1—O2—H2iv145.573C1—H5—H195.686
O1—O2—H3v95.83C1—H5—H370.294
O1—O2—H4vi137.224C1—H5—H465.062
H2iv—O2—H3v75.159C2—H5—N41.792
H2iv—O2—H4vi77.168C2—H5—H160.857
H3v—O2—H4vi95.553C2—H5—H357.843
C1vii—H1—C2119.95C2—H5—H436.53
C1vii—H1—N158.663N—H5—H125.376
C1vii—H1—O1vii28.687N—H5—H325.397
C1vii—H1—H2160.807N—H5—H465.932
C1vii—H1—H3139.149H1—H5—H341.009
C1vii—H1—H4107.954H1—H5—H470.868
C1vii—H1—H597.78H3—H5—H489.135
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z; (iii) x+1/2, y+1/2, z+1/2; (iv) x1, y, z; (v) x, y, z; (vi) x1/2, y+1/2, z+1/2; (vii) x, y, z1; (viii) x+1, y, z; (ix) x1/2, y+1/2, z1/2; (x) x+1/2, y+1/2, z1/2.
Selected geometric parameters (Å, º) for (Glycine_INV) top
O(1)—C(1)1.2572 (1)N()—H(3)1.0330 (1)
O(2)—C(1)1.2596 (1)C(1)—C(2)1.5268 (2)
N()—H(1)1.0330 (1)C(2)—H(4)1.0920 (1)
N()—H(2)1.0330 (1)C(2)—H(5)1.0920 (1)
H(1)—N()—H(2)106.371 (8)O(2)—C(1)—C(2)117.011 (10)
H(1)—N()—H(3)108.677 (9)C(1)—C(2)—H(4)108.576 (9)
H(2)—N()—H(3)107.947 (9)C(1)—C(2)—H(5)109.712 (9)
O(1)—C(1)—O(2)125.540 (10)H(4)—C(2)—H(5)110.039 (9)
O(1)—C(1)—C(2)117.443 (9)
Selected geometric parameters (Å, º) for (Glycine_MP) top
O(1)—C(1)1.2574 (1)N—H(3)1.0330 (1)
O(2)—C(1)1.2598 (1)C(1)—C(2)1.5267 (1)
N—H(1)1.0330 (1)C(2)—H(4)1.0920 (1)
N—H(2)1.0330 (1)C(2)—H(5)1.0920 (1)
H(1)—N—H(2)108.773 (7)O(2)—C(1)—C(2)117.013 (9)
H(1)—N—H(3)108.966 (8)C(1)—C(2)—H(4)108.462 (8)
H(2)—N—H(3)107.433 (7)C(1)—C(2)—H(5)110.710 (8)
O(1)—C(1)—O(2)125.541 (10)H(4)—C(2)—H(5)109.817 (8)
O(1)—C(1)—C(2)117.441 (8)
 

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