Crystallography Open Database

Information card for entry 4503070

Preview

Coordinates	4503070.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ethinyl estradiol dioxane
Formula	C24 H32 O4
Calculated formula	C24 H32 O4
SMILES	c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@]1(O)C#C)C.O1CCOCC1
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	6.7531 ± 0.0009 Å
b	12.23 ± 0.0014 Å
c	50.824 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4197.6 ± 0.9 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 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	0.0839
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for all reflections	0.1279
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections	1.024
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179561 (current)	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 4/50/30.	4503070.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503070.cif
41326	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503070 via cif-deposit CGI script.	4503070.cif