Crystallography Open Database

Information card for entry 4507484

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Structure parameters

Formula	C25 H36 O3
Calculated formula	C25 H36 O3
SMILES	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)C.O[C@@H](CCC)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	12.3596 ± 0.0006 Å
b	6.9442 ± 0.0003 Å
c	13.9837 ± 0.0008 Å
α	90°
β	111 ± 0.006°
γ	90°
Cell volume	1120.47 ± 0.11 Å³
Cell temperature	149.9 K
Ambient diffraction temperature	149.9 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	4507484.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.	4507484.cif
85533	2013-05-07	cif/ Adding structures of 4507484 via cif-deposit CGI script.	4507484.cif