Crystallography Open Database

Information card for entry 4510206

Preview

Coordinates	4510206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N3 O9 S
Calculated formula	C17 H17 N3 O9 S
SMILES	c1(c(cccc1)C(=O)Nc1sc(cn1)N(=O)=O)OC(=O)C.OC(=O)CCCC(=O)O
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	12.37 ± 0.004 Å
b	5.0586 ± 0.0015 Å
c	31.715 ± 0.009 Å
α	90°
β	94.495 ± 0.006°
γ	90°
Cell volume	1978.5 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1026
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.1637
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	4510206.cif
106427	2014-03-15	cif/ Adding structures of 4510206 via cif-deposit CGI script.	4510206.cif