Crystallography Open Database

Information card for entry 4516950

Preview

Coordinates	4516950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 Cl2 N4 O7
Calculated formula	C33 H30 Cl2 N4 O7
SMILES	Clc1ccc([n+]2c3c(nc4c2cc(NC(C)C)c(Nc2ccc(Cl)cc2)c4)cccc3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
Title of publication	Role of Biorelevant Dissolution Media in the Selection of Optimal Salt Forms of Oral Drugs: Maximizing the Gastrointestinal Solubility and in Vitro Activity of the Antimicrobial Molecule, Clofazimine.
Authors of publication	Bannigan, Pauric; Durack, Edel; Madden, Conor; Lusi, Matteo; Hudson, Sarah P.
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	12
Pages of publication	8969 - 8981
a	14.7409 ± 0.0006 Å
b	15.8211 ± 0.0006 Å
c	16.2514 ± 0.0007 Å
α	71.928 ± 0.001°
β	63.041 ± 0.001°
γ	70.747 ± 0.002°
Cell volume	3130.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1442
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
239647 (current)	2019-11-24	cif/ Adding structures of 4516950 via cif-deposit CGI script.	4516950.cif