Crystallography Open Database

Information card for entry 4508146

Preview

Coordinates	4508146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 Cl2 N4 O8
Calculated formula	C32 H38 Cl2 N4 O8
SMILES	Clc1c(ccc(Cl)c1)[C@@]1(OC[C@H](O1)COc1ccc(N2CCN(C(=O)C)CC2)cc1)Cn1ccnc1.OC(=O)CCCCC(=O)O.Clc1c(ccc(Cl)c1)[C@]1(OC[C@@H](O1)COc1ccc(N2CCN(C(=O)C)CC2)cc1)Cn1ccnc1.OC(=O)CCCCC(=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	5.8721 ± 0.0003 Å
b	8.3797 ± 0.0004 Å
c	34.4919 ± 0.0014 Å
α	92.623 ± 0.004°
β	93.859 ± 0.004°
γ	103.791 ± 0.004°
Cell volume	1641.21 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.19
Weighted residual factors for all reflections included in the refinement	0.2033
Goodness-of-fit parameter for all reflections included in the refinement	1.318
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.	4508146.cif
88836	2013-10-09	cif/ Adding structures of 4508143, 4508144, 4508145, 4508146 via cif-deposit CGI script.	4508146.cif