Crystallography Open Database

Information card for entry 4503073

Preview

Coordinates	4503073.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ethinyl estradiol hemi-hydrate
Formula	C20 H25 O2.5
Calculated formula	C20 H25 O2.5
SMILES	c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@]1(O)C#C)C.O
Title of publication	Structural Diversity of Ethinyl Estradiol Solvates
Authors of publication	Guguta, C.; Eeuwijk, I.; Smits, J. M. M.; de Gelder, R.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	3
Pages of publication	823
a	21.0163 ± 0.0007 Å
b	6.5877 ± 0.0005 Å
c	12.0946 ± 0.0005 Å
α	90°
β	91.099 ± 0.003°
γ	90°
Cell volume	1674.18 ± 0.16 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for all reflections	0.0954
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections	1.06
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4503073.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503073.cif
41329	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503073 via cif-deposit CGI script.	4503073.cif