Crystallography Open Database

Information card for entry 7242809

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Structure parameters

Formula	C18 H15 Cl4 N2 O1.5
Calculated formula	C18 H15 Cl4 N2 O1.5
SMILES	O(C(Cn1cncc1)c1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl.O
Title of publication	A combined experimental and theoretical study of miconazole salts and cocrystals: crystal structures, DFT computations, formation thermodynamics and solubility improvement
Authors of publication	Drozd, Ksenia V.; Manin, Alex N.; Voronin, Alexander P.; Boycov, Denis; Andrei, Churakov; Perlovich, German L.
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2021
a	7.9812 ± 0.0004 Å
b	32.6965 ± 0.0016 Å
c	14.5964 ± 0.0007 Å
α	90°
β	91.2751 ± 0.0016°
γ	90°
Cell volume	3808.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.07
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.316
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242809.cif
296876	2024-12-16	cif/7: Fixing Z values and formulae	7242809.cif
265084	2021-05-11	cif/ Adding structures of 7242805, 7242806, 7242807, 7242808, 7242809 via cif-deposit CGI script.	7242809.cif