Crystallography Open Database

Information card for entry 4506753

Preview

Coordinates	4506753.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Niclosamide-urea
Chemical name	2,5-dichloro-4-nitrosalicylanilide, urea ?
Formula	C14 H12 Cl2 N4 O5
Calculated formula	C14 H12 Cl2 N4 O5
SMILES	Clc1ccc(O)c(c1)C(=O)Nc1c(Cl)cc(N(=O)=O)cc1.O=C(N)N
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	11.1272 ± 0.001 Å
b	16.9312 ± 0.0014 Å
c	8.5708 ± 0.0007 Å
α	90°
β	93.312 ± 0.001°
γ	90°
Cell volume	1612 ± 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	0.0334
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4506753.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506753.cif
71798	2013-01-21	cif/ Adding structures of 4506753 via cif-deposit CGI script.	4506753.cif