Crystallography Open Database

Information card for entry 4507481

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Structure parameters

Formula	C20 H24 O2
Calculated formula	C20 H24 O2
SMILES	Oc1cc2CC[C@H]3[C@@H]4CC[C@](O)([C@]4(CC[C@@H]3c2cc1)C)C#C
Title of publication	Applications of Low Temperature Gradient Sublimation in Vacuo: Rapid Production of High Quality Crystals. The First Solvent-Free Crystals of Ethinyl Estradiol
Authors of publication	Karpinska, Jolanta; Erxleben, Andrea; McArdle, Patrick
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	1122
a	6.8664 ± 0.0003 Å
b	20.9003 ± 0.0011 Å
c	22.0448 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3163.6 ± 0.2 Å³
Cell temperature	150.1 K
Ambient diffraction temperature	150.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507481.cif
179610	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74.	4507481.cif
85530	2013-05-07	cif/ Adding structures of 4507481 via cif-deposit CGI script.	4507481.cif