Crystallography Open Database

Information card for entry 4510204

Preview

Coordinates	4510204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N4 O9 S
Calculated formula	C21 H18 N4 O9 S
SMILES	c1(c(cccc1)C(=O)Nc1sc(cn1)N(=O)=O)OC(=O)C.OC(=O)c1c(O)ccc(O)c1.CC#N
Title of publication	Nitazoxanide Cocrystals in Combination with Succinic, Glutaric, and 2,5-Dihydroxybenzoic Acid
Authors of publication	Félix-Sonda, Brenda C.; Rivera-Islas, Jesús; Herrera-Ruiz, Dea; Morales-Rojas, Hugo; Höpfl, Herbert
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1086
a	7.5051 ± 0.0014 Å
b	11.468 ± 0.002 Å
c	13.694 ± 0.003 Å
α	83.123 ± 0.003°
β	84.66 ± 0.003°
γ	82.833 ± 0.004°
Cell volume	1157.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1062
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179649 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02.	4510204.cif
106424	2014-03-15	cif/ Adding structures of 4510204 via cif-deposit CGI script.	4510204.cif