Crystallography Open Database

Information card for entry 4503072

Preview

Coordinates	4503072.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ethinyl estradiol ethanolate
Formula	C21.33 H28 O2.67
Calculated formula	C21.1513 H27.454 O2.57567
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	7.725 ± 0.0004 Å
b	14.681 ± 0.0013 Å
c	23.9456 ± 0.0016 Å
α	90°
β	94.327 ± 0.004°
γ	90°
Cell volume	2707.9 ± 0.3 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 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	0.1386
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for all reflections	0.1492
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections	1.02
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4503072.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503072.cif
41328	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503072 via cif-deposit CGI script.	4503072.cif