Crystallography Open Database

Information card for entry 4503071

Preview

Coordinates	4503071.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ethinyl estradiol dimethylformamide
Formula	C26 H38 N2 O4
Calculated formula	C26 H38 N2 O4
SMILES	c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@]1(O)C#C)C.O=CN(C)C.O=CN(C)C
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	7.0732 ± 0.0003 Å
b	11.2715 ± 0.0006 Å
c	30.645 ± 0.002 Å
α	90°
β	94.895 ± 0.006°
γ	90°
Cell volume	2434.3 ± 0.2 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1406
Residual factor for significantly intense reflections	0.1306
Weighted residual factors for all reflections	0.3801
Weighted residual factors for significantly intense reflections	0.3729
Weighted residual factors for all reflections included in the refinement	0.3801
Goodness-of-fit parameter for all reflections	1.662
Goodness-of-fit parameter for all reflections included in the refinement	1.662
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.	4503071.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503071.cif
41327	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503071 via cif-deposit CGI script.	4503071.cif