Crystallography Open Database

Information card for entry 1557268

Preview

Coordinates	1557268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 Cl2 N5 O6
Calculated formula	C33 H30 Cl2 N5 O6
Title of publication	Ketoconazole - p-aminobenzoic acid cocrystal: revival of an old drug by crystal engineering.
Authors of publication	Martin, Flavia; Pop, Mihaela; Kacso, Irina; Grosu, Ioana Georgeta; Miclaus, Maria; Vodnar, Dan; Lung, Ildiko; Filip, Gabriela Adriana; Olteanu, Elena Diana; Moldovan, Remus; Nagy, Andras; Filip, Xenia; Baldea, Ioana
Journal of publication	Molecular pharmaceutics
Year of publication	2020
a	9.6678 ± 0.0005 Å
b	12.9865 ± 0.0006 Å
c	14.6942 ± 0.0007 Å
α	64.386 ± 0.005°
β	71.962 ± 0.004°
γ	85.754 ± 0.004°
Cell volume	1577.95 ± 0.16 Å³
Cell temperature	110.5 ± 0.6 K
Ambient diffraction temperature	110.5 ± 0.6 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	0.0626
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
247963 (current)	2020-02-08	cif/ Adding structures of 1557268 via cif-deposit CGI script.	1557268.cif