Crystallography Open Database

Information card for entry 4508143

Preview

Coordinates	4508143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 Cl2 N4 O8
Calculated formula	C28 H30 Cl2 N4 O8
SMILES	Clc1cc(Cl)ccc1[C@]1(OC[C@@H](O1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)Cn1c[nH+]cc1.O=C(O)C(=O)[O-].Clc1cc(Cl)ccc1[C@@]1(OC[C@H](O1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)Cn1c[nH+]cc1.O=C(O)C(=O)[O-]
Title of publication	Ketoconazole Salt and Co-crystals with Enhanced Aqueous Solubility
Authors of publication	Martin, Flavia A.; Pop, Mihaela M.; Borodi, Gheorghe; Filip, Xenia; Kacso, Irina
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	10
Pages of publication	4295
a	10.51506 ± 0.00016 Å
b	13.333 ± 0.0002 Å
c	20.3036 ± 0.0003 Å
α	90°
β	96.6413 ± 0.0014°
γ	90°
Cell volume	2827.41 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179617 (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 4/50/81.	4508143.cif
88836	2013-10-09	cif/ Adding structures of 4508143, 4508144, 4508145, 4508146 via cif-deposit CGI script.	4508143.cif