Crystallography Open Database

Information card for entry 4503623

Preview

Coordinates	4503623.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	stanolone L-tartaric acid 1:1 cocrystal
Chemical name	17B-hydroxy-5A-androstan-3-one L-tartaric acid
Formula	C23 H36 O8
Calculated formula	C23 H36 O8
SMILES	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C.O[C@@H](C(=O)O)[C@@H](O)C(=O)O
Title of publication	Cocrystal Screening of Stanolone and Mestanolone Using Slurry Crystallization
Authors of publication	Takata, Noriyuki; Shiraki, Koji; Takano, Ryusuke; Hayashi, Yoshiki; Terada, Katsuhide
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	8
Pages of publication	3032
a	29.956 ± 0.003 Å
b	12.2104 ± 0.0014 Å
c	6.1754 ± 0.0006 Å
α	90°
β	94.127 ± 0.009°
γ	90°
Cell volume	2252.9 ± 0.4 Å³
Cell temperature	298.1 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 significantly intense reflections	0.0407
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179571 (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 4/50/36.	4503623.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503623.cif
107638	2014-03-21	cif/4 Fixing some wrong formula/Z values	4503623.cif
41669	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503623, 4503624, 4503625 via cif-deposit CGI script.	4503623.cif