Crystallography Open Database

Information card for entry 4516948

Preview

Coordinates	4516948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Cl2 N4 O5 S
Calculated formula	C28 H28 Cl2 N4 O5 S
SMILES	Clc1ccc([n+]2c3c(nc4c2cc(NC(C)C)c(Nc2ccc(Cl)cc2)c4)cccc3)cc1.S(=O)(=O)([O-])O.OC
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	18.9579 ± 0.0011 Å
b	15.4754 ± 0.0009 Å
c	20.0404 ± 0.0012 Å
α	90°
β	100.36 ± 0.002°
γ	90°
Cell volume	5783.6 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
239645 (current)	2019-11-24	cif/ Adding structures of 4516948 via cif-deposit CGI script.	4516948.cif