Crystallography Open Database

Information card for entry 4506749

Preview

Coordinates	4506749.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Niclosamide-caffeine
Chemical name	2,5-dichloro-4-nitrosalicylanilide,1,3,7-trimethyl-1H-purine-2,6-dione ?
Formula	C21 H18 Cl2 N6 O6
Calculated formula	C21 H18 Cl2 N6 O6
SMILES	Clc1ccc(O)c(C(=O)Nc2ccc(N(=O)=O)cc2Cl)c1.O=C1n(C)c2ncn(c2C(=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	7.8756 ± 0.0004 Å
b	10.7632 ± 0.0006 Å
c	25.8869 ± 0.0013 Å
α	90°
β	96.286 ± 0.001°
γ	90°
Cell volume	2181.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4506749.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506749.cif
71794	2013-01-21	cif/ Adding structures of 4506749 via cif-deposit CGI script.	4506749.cif