Crystallography Open Database

Information card for entry 4506752

Preview

Coordinates	4506752.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Niclosamide-theophylline-acetonitrile solvate
Chemical name	2,5-dichloro-4-nitrosalicylanilide, 1,3-dimethyl-7H-purine-2,6-dione, acetonitrile solvate ?
Formula	C22 H19 Cl2 N7 O6
Calculated formula	C22 H19 Cl2 N7 O6
SMILES	Clc1ccc(O)c(C(=O)Nc2c(Cl)cc(N(=O)=O)cc2)c1.CC#N.O=C1c2[nH]cnc2N(C(=O)N1C)C
Title of publication	Pharmaceutical Cocrystals of Niclosamide
Authors of publication	Sanphui, Palash; Kumar, S. Sudalai; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	9
Pages of publication	4588
a	8.579 ± 0.003 Å
b	10.733 ± 0.004 Å
c	13.216 ± 0.005 Å
α	105.579 ± 0.006°
β	94.104 ± 0.006°
γ	96.024 ± 0.006°
Cell volume	1159.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.096
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
179603 (current)	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 4/50/67.	4506752.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506752.cif
71797	2013-01-21	cif/ Adding structures of 4506752 via cif-deposit CGI script.	4506752.cif