Crystallography Open Database

Information card for entry 4503069

Preview

Coordinates	4503069.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ethinyl estradiol acetonitrile
Formula	C21 H25.5 N0.5 O2
Calculated formula	C21 H25.5 N0.5 O2
SMILES	c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@]1(O)C#C)C.N#CC
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	7.2604 ± 0.0005 Å
b	20.4231 ± 0.0017 Å
c	23.6356 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3504.7 ± 0.4 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 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	0.0837
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for all reflections	0.1015
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections	1.088
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4503069.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503069.cif
41325	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503069 via cif-deposit CGI script.	4503069.cif