Crystallography Open Database

Information card for entry 4507483

Preview

Structure parameters

Formula	C24 H36 O4 S2
Calculated formula	C24 H36 O4 S2
SMILES	S(=O)(C)C.S(=O)(C)C.O[C@]1(CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)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	6.9652 ± 0.0003 Å
b	10.9689 ± 0.0003 Å
c	31.2143 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2384.79 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.0476
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4507483.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.	4507483.cif
85532	2013-05-07	cif/ Adding structures of 4507483 via cif-deposit CGI script.	4507483.cif