Crystallography Open Database

Information card for entry 1512142

Preview

Coordinates	1512142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H35 N O5
Calculated formula	C30 H35 N O5
SMILES	O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=Cc5oncc5C4)CC3)C)CC2)CC1)C)C#C.O(c1c(O)ccc(c1)C=O)C
Title of publication	Formulation of a danazol cocrystal with controlled supersaturation plays an essential role in improving bioavailability.
Authors of publication	Childs, Scott L.; Kandi, Praveen; Lingireddy, Sreenivas Reddy
Journal of publication	Molecular pharmaceutics
Year of publication	2013
Journal volume	10
Journal issue	8
Pages of publication	3112 - 3127
a	6.617 ± 0.0003 Å
b	19.6403 ± 0.001 Å
c	20.1853 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2623.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0409
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512142.cif
87850	2013-08-27	cif/ Adding structures of 1512142 via cif-deposit CGI script.	1512142.cif