Crystallography Open Database

Information card for entry 2102207

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Structure parameters

Chemical name	diethylstilbestrol N,N-dimethylformamide solvate (1/1)
Formula	C21 H27 N O3
Calculated formula	C21 H27 N O3
SMILES	Oc1ccc(cc1)C(=C(/c1ccc(O)cc1)CC)/CC.O=CN(C)C
Title of publication	Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example
Authors of publication	Görbitz, Carl Henrik; Hersleth, Hans-Petter
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	6
Pages of publication	1094 - 1102
a	7.6393 ± 0.0001 Å
b	9.9833 ± 0.0003 Å
c	13.3161 ± 0.0001 Å
α	91.883 ± 0.002°
β	104.036 ± 0.001°
γ	104.311 ± 0.001°
Cell volume	950 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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