Crystallography Open Database

Information card for entry 7117962

Preview

Coordinates	7117962.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sulfonamide benzoic acid; 3methoxy 2pyridone
Chemical name	Sulfonamide benzoic acid; 3methoxy 2pyridone
Formula	C19 H21 N3 O8 S
Calculated formula	C19 H21 N3 O8 S
SMILES	S(=O)(=O)(c1ccc(cc1)C(=O)O)N.O=c1[nH]cccc1OC.O=c1[nH]cccc1OC
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	6.95437 ± 0.00016 Å
b	12.7192 ± 0.0003 Å
c	23.9115 ± 0.0005 Å
α	90°
β	92.737 ± 0.002°
γ	90°
Cell volume	2112.66 ± 0.08 Å³
Cell temperature	298 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	7117962.cif