Crystallography Open Database

Information card for entry 4508144

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Structure parameters

Formula	C30 H32 Cl2 N4 O8
Calculated formula	C30 H32 Cl2 N4 O8
SMILES	Clc1cc(Cl)ccc1[C@@]1(OC[C@H](O1)COc1ccc(N2CCN(C(=O)C)CC2)cc1)Cn1ccnc1.O=C(O)/C=C/C(=O)O.Clc1cc(Cl)ccc1[C@]1(OC[C@@H](O1)COc1ccc(N2CCN(C(=O)C)CC2)cc1)Cn1ccnc1.O=C(O)/C=C/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	10.5094 ± 0.0006 Å
b	11.7425 ± 0.0006 Å
c	13.4568 ± 0.0005 Å
α	96.238 ± 0.004°
β	98.973 ± 0.004°
γ	105.33 ± 0.005°
Cell volume	1562.26 ± 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	0.0775
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.2215
Weighted residual factors for all reflections included in the refinement	0.2332
Goodness-of-fit parameter for all reflections included in the refinement	1.699
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508144.cif
179617	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.	4508144.cif
88836	2013-10-09	cif/ Adding structures of 4508143, 4508144, 4508145, 4508146 via cif-deposit CGI script.	4508144.cif