Crystallography Open Database

Information card for entry 7117951

Preview

Coordinates	7117951.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sulfonamide benzoic acid; caprolactam
Chemical name	Sulfonamide benzoic acid; caprolactam
Formula	C19 H29 N3 O6 S
Calculated formula	C19 H29 N3 O6 S
SMILES	C1CC(=O)NCCC1.S(=O)(=O)(N)c1ccc(cc1)C(=O)O.O=C1NCCCCC1
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	7.0964 ± 0.0005 Å
b	16.23 ± 0.002 Å
c	19.1256 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2202.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2338
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.2387
Goodness-of-fit parameter for all reflections included in the refinement	0.932
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.	7117951.cif