Crystallography Open Database

Information card for entry 7117954

Preview

Coordinates	7117954.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sulfonamide benzoic acid; 2pyridone form III
Chemical name	Sulfonamide benzoic acid; 2pyridone form III
Formula	C12 H12 N2 O5 S
Calculated formula	C12 H12 N2 O5 S
SMILES	S(=O)(=O)(c1ccc(C(=O)O)cc1)N.O=c1[nH]cccc1
Title of publication	Multicomponent ternary cocrystals of the sulfonamide group with pyridine-amides and lactams
Authors of publication	Geetha Bolla; Ashwini Nangia
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15578
a	8.464 ± 0.003 Å
b	9.721 ± 0.003 Å
c	16.137 ± 0.005 Å
α	90°
β	100.001 ± 0.005°
γ	90°
Cell volume	1307.6 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	7117954.cif
169191	2015-10-20	cif/ Adding structures of 7117951, 7117952, 7117953, 7117954, 7117955, 7117956, 7117957, 7117958, 7117959, 7117960, 7117961, 7117962, 7117963, 7117964, 7117965 via cif-deposit CGI script.	7117954.cif