Crystallography Open Database

Information card for entry 7117953

Preview

Coordinates	7117953.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sulfonamide benzoic acid; 2pyridone form II
Chemical name	Sulfonamide benzoic acid; 2pyridone form II
Formula	C12 H12 N2 O5 S
Calculated formula	C12 H12 N2 O5 S
SMILES	S(=O)(=O)(N)c1ccc(C(=O)O)cc1.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	5.309 ± 0.0003 Å
b	10.5807 ± 0.0008 Å
c	12.1499 ± 0.001 Å
α	76.377 ± 0.007°
β	89.187 ± 0.006°
γ	77.195 ± 0.006°
Cell volume	646.28 ± 0.08 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	0.0524
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
169191 (current)	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.	7117953.cif