Crystallography Open Database

Information card for entry 4506750

Preview

Coordinates	4506750.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Niclosamide-p-aminobenzoic acid
Chemical name	2,5-dichloro-4-nitrosalicylanilide,p-aminobenzoic acid ?
Formula	C20 H15 Cl2 N3 O6
Calculated formula	C20 H15 Cl2 N3 O6
SMILES	Clc1c(NC(=O)c2c(O)ccc(Cl)c2)ccc(c1)N(=O)=O.OC(=O)c1ccc(N)cc1
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	7.281 ± 0.0014 Å
b	12.763 ± 0.002 Å
c	12.789 ± 0.002 Å
α	62.543 ± 0.017°
β	76.384 ± 0.016°
γ	74.384 ± 0.015°
Cell volume	1007 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0857
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	0.857
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.	4506750.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506750.cif
71795	2013-01-21	cif/ Adding structures of 4506750 via cif-deposit CGI script.	4506750.cif