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The title compound, C25H29NO3, was prepared from (R)-5,5-dimethyl-4-phenyl-3-[(E)-3-phenyl­acrylo­yl]oxazolidin-2-one, coupled with cyclo­pentyl­magnesium bromide via asymmetric Michael addition. The relative configuration of the chiral C atoms of the product is as expected.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806042851/ob2085sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806042851/ob2085Isup2.hkl
Contains datablock I

CCDC reference: 628037

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.004 Å
  • Disorder in main residue
  • R factor = 0.041
  • wR factor = 0.121
  • Data-to-parameter ratio = 11.2

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT411_ALERT_2_B Short Inter H...H Contact H20A .. H24A .. 2.07 Ang.
Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23' PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23 PLAT301_ALERT_3_C Main Residue Disorder ......................... 15.00 Perc.
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 28.24 From the CIF: _reflns_number_total 3070 Count of symmetry unique reflns 3144 Completeness (_total/calc) 97.65% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14 = . S
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

(3'S,4R)-3-(3'-Cyclopentyl-3'-phenylpropanoyl)-5,5-dimethyl-4-phenyl-1,3- oxazolidin-2-one top
Crystal data top
C25H29NO3Dx = 1.149 Mg m3
Mr = 391.49Melting point: 384 K
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 5993 reflections
a = 10.2911 (2) Åθ = 2.0–28.2°
b = 14.0805 (3) ŵ = 0.08 mm1
c = 15.6118 (3) ÅT = 273 K
V = 2262.21 (8) Å3Block, colorless
Z = 40.31 × 0.25 × 0.19 mm
F(000) = 840
Data collection top
Bruker SMART APEX-2 CCD area-detector
diffractometer
3070 independent reflections
Radiation source: fine-focus sealed tube2359 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
φ and ω scansθmax = 28.2°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
h = 1313
Tmin = 0.971, Tmax = 0.979k = 1818
20251 measured reflectionsl = 2020
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.041H-atom parameters constrained
wR(F2) = 0.121 w = 1/[σ2(Fo2) + (0.0654P)2 + 0.1915P]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
3070 reflectionsΔρmax = 0.20 e Å3
275 parametersΔρmin = 0.19 e Å3
17 restraintsExtinction correction: SHELXL97
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.043 (6)
Special details top

Experimental. Spectroscopic analysis: 1H NMR (CDCl3, δ, p.p.m.): 7.37–6.00 (8H, m, Ar), 5.01 (s, 1H, PhCH–), 3.49–3.44 (q, 1H), 3.23–3.13 (m, 2H), 1.61 (s, 3H), 1.67–1.64 (m, 2H), 0.97 (s, 3H), 0.82–0.79 (t, 3H); 13C NMR (CDCl3, δ, p.p.m.): 172.4, 158.0, 154.1, 141.85–106.20 (Ar), 83.3, 68.0, 40.4, 37.4, 29.8, 28.1, 24.5, 12.4; ESI-MS for C25H29O3N, Calcd. 414(M+Na+); Found: 414(M+Na+).

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
O10.44076 (19)0.93655 (14)0.04012 (15)0.0901 (6)
O20.37297 (16)0.79593 (12)0.00837 (12)0.0718 (5)
O30.06448 (18)0.92985 (11)0.14736 (11)0.0714 (5)
N10.23632 (17)0.87519 (12)0.07545 (12)0.0546 (4)
C10.3578 (2)0.87749 (18)0.03624 (17)0.0657 (6)
C20.2493 (2)0.74262 (18)0.01161 (15)0.0623 (6)
C30.1803 (2)0.77892 (14)0.06982 (13)0.0519 (5)
H3A0.08670.78370.05880.062*
C40.2836 (3)0.63844 (19)0.01243 (19)0.0784 (7)
H4A0.32560.62300.06560.118*
H4B0.20590.60130.00660.118*
H4C0.34130.62470.03430.118*
C50.1764 (3)0.7738 (3)0.09173 (17)0.0897 (9)
H5A0.22100.75070.14160.135*
H5B0.17250.84180.09360.135*
H5C0.08990.74840.09050.135*
C60.2025 (2)0.72197 (15)0.15048 (13)0.0555 (5)
C70.1146 (3)0.65228 (16)0.17310 (17)0.0698 (7)
H7A0.04110.64220.13960.084*
C80.1352 (4)0.59704 (19)0.2456 (2)0.0893 (10)
H8A0.07560.55000.26000.107*
C90.2415 (5)0.6110 (2)0.29565 (19)0.1001 (11)
H9A0.25430.57390.34420.120*
C100.3300 (4)0.6801 (3)0.27416 (18)0.0986 (10)
H10A0.40290.68950.30830.118*
C110.3112 (3)0.7359 (2)0.20190 (16)0.0756 (7)
H11A0.37140.78260.18790.091*
C120.1689 (2)0.94840 (15)0.11507 (13)0.0542 (5)
C130.2230 (3)1.04713 (15)0.11489 (14)0.0613 (6)
H13A0.30621.04740.08570.074*
H13B0.23691.06790.17340.074*
C140.1294 (2)1.11633 (14)0.06963 (13)0.0530 (5)
H14A0.04481.11120.09810.064*
C150.1107 (2)1.08751 (15)0.02319 (13)0.0532 (5)
C160.0090 (3)1.0616 (2)0.05399 (16)0.0715 (7)
H16A0.08051.06250.01760.086*
C170.0251 (3)1.0341 (3)0.13893 (19)0.0907 (9)
H17A0.10691.01660.15870.109*
C180.0779 (4)1.0325 (2)0.19304 (17)0.0877 (9)
H18A0.06691.01410.24980.105*
C190.1976 (3)1.0580 (2)0.16365 (16)0.0868 (9)
H19A0.26831.05750.20070.104*
C200.2145 (3)1.0845 (2)0.07952 (16)0.0739 (7)
H20A0.29711.10070.06020.089*
C210.1760 (3)1.21898 (14)0.07973 (14)0.0623 (6)0.196 (11)
H21B0.27031.21880.07130.075*0.196 (11)
C220.151 (3)1.2576 (15)0.1696 (6)0.0766 (13)0.196 (11)
H22A0.23001.28230.19460.092*0.196 (11)
H22B0.11661.20820.20660.092*0.196 (11)
C230.051 (3)1.3370 (13)0.1578 (13)0.110 (2)0.196 (11)
H23A0.03711.31230.16270.132*0.196 (11)
H23B0.06271.38640.20040.132*0.196 (11)
C240.075 (3)1.3752 (10)0.0682 (13)0.1048 (17)0.196 (11)
H24A0.00351.40170.04390.126*0.196 (11)
H24B0.14191.42400.06910.126*0.196 (11)
C250.120 (3)1.2897 (12)0.0173 (8)0.0820 (13)0.196 (11)
H25A0.04751.26190.01330.098*0.196 (11)
H25B0.18561.30840.02410.098*0.196 (11)
C21'0.1760 (3)1.21898 (14)0.07973 (14)0.0623 (6)0.804 (11)
H21A0.25941.22630.05010.075*0.804 (11)
C22'0.1923 (6)1.2500 (4)0.1744 (2)0.0766 (13)0.804 (11)
H22C0.14811.20590.21220.092*0.804 (11)
H22D0.28361.25180.18980.092*0.804 (11)
C23'0.1331 (9)1.3477 (3)0.1814 (3)0.110 (2)0.804 (11)
H23C0.05421.34520.21540.132*0.804 (11)
H23D0.19351.39080.20900.132*0.804 (11)
C24'0.1033 (6)1.3812 (3)0.0940 (4)0.1048 (17)0.804 (11)
H24C0.17631.41600.07040.126*0.804 (11)
H24D0.02771.42240.09440.126*0.804 (11)
C25'0.0769 (5)1.2923 (3)0.0422 (4)0.0820 (13)0.804 (11)
H25C0.09251.30320.01830.098*0.804 (11)
H25D0.01191.27080.05000.098*0.804 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0665 (10)0.0701 (11)0.1337 (18)0.0101 (10)0.0223 (11)0.0069 (11)
O20.0618 (9)0.0691 (10)0.0847 (11)0.0037 (8)0.0266 (9)0.0014 (9)
O30.0817 (11)0.0600 (9)0.0726 (10)0.0062 (9)0.0290 (9)0.0003 (8)
N10.0552 (9)0.0472 (9)0.0615 (10)0.0012 (8)0.0116 (8)0.0059 (8)
C10.0586 (13)0.0582 (13)0.0804 (16)0.0052 (11)0.0156 (12)0.0120 (12)
C20.0652 (13)0.0654 (13)0.0562 (11)0.0001 (11)0.0122 (11)0.0026 (10)
C30.0543 (11)0.0470 (10)0.0545 (11)0.0001 (9)0.0101 (9)0.0002 (9)
C40.0903 (18)0.0676 (15)0.0773 (15)0.0069 (14)0.0212 (15)0.0144 (13)
C50.099 (2)0.114 (2)0.0559 (13)0.009 (2)0.0052 (14)0.0030 (15)
C60.0707 (13)0.0446 (10)0.0513 (10)0.0032 (10)0.0128 (10)0.0024 (9)
C70.0856 (17)0.0540 (12)0.0698 (14)0.0047 (12)0.0226 (13)0.0023 (11)
C80.133 (3)0.0532 (14)0.0812 (19)0.0048 (16)0.045 (2)0.0041 (13)
C90.167 (4)0.0748 (19)0.0586 (15)0.018 (2)0.021 (2)0.0149 (14)
C100.136 (3)0.100 (2)0.0598 (14)0.011 (2)0.0135 (18)0.0079 (16)
C110.0961 (19)0.0694 (15)0.0613 (13)0.0067 (15)0.0014 (13)0.0041 (12)
C120.0663 (13)0.0497 (11)0.0467 (10)0.0061 (10)0.0010 (10)0.0049 (9)
C130.0756 (14)0.0515 (12)0.0567 (11)0.0011 (11)0.0071 (11)0.0024 (10)
C140.0629 (12)0.0485 (10)0.0477 (10)0.0047 (10)0.0050 (10)0.0026 (9)
C150.0649 (12)0.0485 (11)0.0462 (10)0.0007 (9)0.0011 (9)0.0041 (9)
C160.0653 (14)0.0866 (18)0.0627 (13)0.0051 (13)0.0003 (12)0.0058 (13)
C170.0868 (18)0.112 (2)0.0735 (17)0.0086 (18)0.0163 (16)0.0139 (17)
C180.121 (2)0.094 (2)0.0478 (12)0.0019 (19)0.0050 (16)0.0064 (13)
C190.103 (2)0.103 (2)0.0546 (13)0.0093 (19)0.0192 (15)0.0070 (14)
C200.0745 (15)0.0870 (18)0.0600 (13)0.0106 (14)0.0095 (13)0.0055 (13)
C210.0833 (16)0.0481 (11)0.0556 (11)0.0031 (11)0.0008 (12)0.0007 (10)
C220.101 (4)0.0645 (17)0.0642 (15)0.002 (2)0.0116 (18)0.0112 (13)
C230.164 (6)0.071 (2)0.095 (3)0.009 (3)0.022 (4)0.023 (2)
C240.109 (4)0.0638 (18)0.142 (5)0.014 (2)0.031 (3)0.015 (2)
C250.103 (3)0.0579 (16)0.085 (3)0.019 (2)0.008 (2)0.0039 (18)
C21'0.0833 (16)0.0481 (11)0.0556 (11)0.0031 (11)0.0008 (12)0.0007 (10)
C22'0.101 (4)0.0645 (17)0.0642 (15)0.002 (2)0.0116 (18)0.0112 (13)
C23'0.164 (6)0.071 (2)0.095 (3)0.009 (3)0.022 (4)0.023 (2)
C24'0.109 (4)0.0638 (18)0.142 (5)0.014 (2)0.031 (3)0.015 (2)
C25'0.103 (3)0.0579 (16)0.085 (3)0.019 (2)0.008 (2)0.0039 (18)
Geometric parameters (Å, º) top
O1—C11.193 (3)C15—C161.372 (3)
O2—C11.352 (3)C15—C201.384 (3)
O2—C21.478 (3)C16—C171.392 (4)
O3—C121.215 (3)C16—H16A0.9300
N1—C121.388 (3)C17—C181.355 (4)
N1—C11.393 (3)C17—H17A0.9300
N1—C31.476 (3)C18—C191.362 (5)
C2—C41.509 (4)C18—H18A0.9300
C2—C51.523 (4)C19—C201.377 (4)
C2—C31.544 (3)C19—H19A0.9300
C3—C61.510 (3)C20—H20A0.9300
C3—H3A0.9800C21—C251.507 (8)
C4—H4A0.9600C21—C221.527 (9)
C4—H4B0.9600C21—H21B0.9800
C4—H4C0.9600C22—C231.531 (9)
C5—H5A0.9600C22—H22A0.9700
C5—H5B0.9600C22—H22B0.9700
C5—H5C0.9600C23—C241.521 (10)
C6—C71.380 (3)C23—H23A0.9700
C6—C111.391 (4)C23—H23B0.9700
C7—C81.390 (4)C24—C251.514 (9)
C7—H7A0.9300C24—H24A0.9700
C8—C91.358 (5)C24—H24B0.9700
C8—H8A0.9300C25—H25A0.9700
C9—C101.375 (5)C25—H25B0.9700
C9—H9A0.9300C22'—C23'1.509 (6)
C10—C111.388 (4)C22'—H22C0.9700
C10—H10A0.9300C22'—H22D0.9700
C11—H11A0.9300C23'—C24'1.475 (7)
C12—C131.497 (3)C23'—H23C0.9700
C13—C141.541 (3)C23'—H23D0.9700
C13—H13A0.9700C24'—C25'1.515 (6)
C13—H13B0.9700C24'—H24C0.9700
C14—C151.517 (3)C24'—H24D0.9700
C14—C211.531 (3)C25'—H25C0.9700
C14—H14A0.9800C25'—H25D0.9700
C1—O2—C2110.48 (17)C16—C15—C14121.3 (2)
C12—N1—C1128.9 (2)C20—C15—C14121.1 (2)
C12—N1—C3120.87 (17)C15—C16—C17121.0 (3)
C1—N1—C3110.26 (18)C15—C16—H16A119.5
O1—C1—O2122.4 (2)C17—C16—H16A119.5
O1—C1—N1129.5 (2)C18—C17—C16120.4 (3)
O2—C1—N1108.1 (2)C18—C17—H17A119.8
O2—C2—C4107.0 (2)C16—C17—H17A119.8
O2—C2—C5107.8 (2)C17—C18—C19119.5 (2)
C4—C2—C5112.8 (2)C17—C18—H18A120.2
O2—C2—C3101.54 (17)C19—C18—H18A120.2
C4—C2—C3115.9 (2)C18—C19—C20120.5 (3)
C5—C2—C3110.7 (2)C18—C19—H19A119.8
N1—C3—C6112.27 (18)C20—C19—H19A119.8
N1—C3—C299.97 (17)C19—C20—C15121.1 (3)
C6—C3—C2116.19 (17)C19—C20—H20A119.4
N1—C3—H3A109.3C15—C20—H20A119.4
C6—C3—H3A109.3C25—C21—C22107.0 (5)
C2—C3—H3A109.3C25—C21—C14116.0 (9)
C2—C4—H4A109.5C22—C21—C14112.2 (11)
C2—C4—H4B109.5C25—C21—H21B107.1
H4A—C4—H4B109.5C22—C21—H21B107.1
C2—C4—H4C109.5C14—C21—H21B107.1
H4A—C4—H4C109.5C21—C22—C23105.4 (6)
H4B—C4—H4C109.5C21—C22—H22A110.7
C2—C5—H5A109.5C23—C22—H22A110.7
C2—C5—H5B109.5C21—C22—H22B110.7
H5A—C5—H5B109.5C23—C22—H22B110.7
C2—C5—H5C109.5H22A—C22—H22B108.8
H5A—C5—H5C109.5C24—C23—C22104.8 (7)
H5B—C5—H5C109.5C24—C23—H23A110.8
C7—C6—C11118.7 (2)C22—C23—H23A110.8
C7—C6—C3119.4 (2)C24—C23—H23B110.8
C11—C6—C3121.9 (2)C22—C23—H23B110.8
C6—C7—C8120.4 (3)H23A—C23—H23B108.9
C6—C7—H7A119.8C25—C24—C23104.6 (7)
C8—C7—H7A119.8C25—C24—H24A110.8
C9—C8—C7120.7 (3)C23—C24—H24A110.8
C9—C8—H8A119.6C25—C24—H24B110.8
C7—C8—H8A119.6C23—C24—H24B110.8
C8—C9—C10119.7 (3)H24A—C24—H24B108.9
C8—C9—H9A120.2C21—C25—C24107.6 (6)
C10—C9—H9A120.2C21—C25—H25A110.2
C9—C10—C11120.5 (3)C24—C25—H25A110.2
C9—C10—H10A119.8C21—C25—H25B110.2
C11—C10—H10A119.8C24—C25—H25B110.2
C10—C11—C6120.1 (3)H25A—C25—H25B108.5
C10—C11—H11A120.0C23'—C22'—H22C110.5
C6—C11—H11A120.0C23'—C22'—H22D110.5
O3—C12—N1117.9 (2)H22C—C22'—H22D108.6
O3—C12—C13121.9 (2)C24'—C23'—C22'108.0 (3)
N1—C12—C13120.2 (2)C24'—C23'—H23C110.1
C12—C13—C14110.8 (2)C22'—C23'—H23C110.1
C12—C13—H13A109.5C24'—C23'—H23D110.1
C14—C13—H13A109.5C22'—C23'—H23D110.1
C12—C13—H13B109.5H23C—C23'—H23D108.4
C14—C13—H13B109.5C23'—C24'—C25'105.5 (3)
H13A—C13—H13B108.1C23'—C24'—H24C110.6
C15—C14—C21112.99 (17)C25'—C24'—H24C110.6
C15—C14—C13110.38 (18)C23'—C24'—H24D110.6
C21—C14—C13110.76 (19)C25'—C24'—H24D110.6
C15—C14—H14A107.5H24C—C24'—H24D108.8
C21—C14—H14A107.5C24'—C25'—H25C111.1
C13—C14—H14A107.5C24'—C25'—H25D111.1
C16—C15—C20117.5 (2)H25C—C25'—H25D109.1
C2—O2—C1—O1172.3 (2)C3—N1—C12—O32.4 (3)
C2—O2—C1—N19.6 (3)C1—N1—C12—C133.7 (3)
C12—N1—C1—O114.4 (4)C3—N1—C12—C13175.75 (19)
C3—N1—C1—O1166.1 (3)O3—C12—C13—C1458.5 (3)
C12—N1—C1—O2167.7 (2)N1—C12—C13—C14119.6 (2)
C3—N1—C1—O211.8 (3)C12—C13—C14—C1561.5 (2)
C1—O2—C2—C4147.4 (2)C12—C13—C14—C21172.56 (18)
C1—O2—C2—C590.9 (2)C21—C14—C15—C16117.6 (3)
C1—O2—C2—C325.5 (2)C13—C14—C15—C16117.7 (3)
C12—N1—C3—C683.1 (2)C21—C14—C15—C2063.7 (3)
C1—N1—C3—C697.4 (2)C13—C14—C15—C2060.9 (3)
C12—N1—C3—C2153.16 (19)C20—C15—C16—C170.4 (4)
C1—N1—C3—C226.4 (2)C14—C15—C16—C17179.1 (3)
O2—C2—C3—N129.5 (2)C15—C16—C17—C180.1 (5)
C4—C2—C3—N1145.1 (2)C16—C17—C18—C190.1 (5)
C5—C2—C3—N184.7 (2)C17—C18—C19—C200.5 (5)
O2—C2—C3—C691.5 (2)C18—C19—C20—C151.1 (5)
C4—C2—C3—C624.1 (3)C16—C15—C20—C191.0 (4)
C5—C2—C3—C6154.2 (2)C14—C15—C20—C19179.7 (3)
N1—C3—C6—C7151.4 (2)C15—C14—C21—C2537.1 (10)
C2—C3—C6—C794.4 (2)C13—C14—C21—C25161.5 (9)
N1—C3—C6—C1130.3 (3)C15—C14—C21—C22160.5 (9)
C2—C3—C6—C1183.9 (3)C13—C14—C21—C2275.1 (10)
C11—C6—C7—C80.3 (3)C25—C21—C22—C2314 (2)
C3—C6—C7—C8178.0 (2)C14—C21—C22—C23114.2 (16)
C6—C7—C8—C90.4 (4)C21—C22—C23—C2429 (2)
C7—C8—C9—C100.3 (5)C22—C23—C24—C2533 (2)
C8—C9—C10—C110.2 (5)C22—C21—C25—C246 (2)
C9—C10—C11—C60.2 (5)C14—C21—C25—C24132.3 (17)
C7—C6—C11—C100.2 (4)C23—C24—C25—C2124 (2)
C3—C6—C11—C10178.1 (2)C22'—C23'—C24'—C25'29.0 (6)
C1—N1—C12—O3178.1 (2)
 

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