Crystallography Open Database

Information card for entry 7117961

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Coordinates	7117961.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sulfonamide benzoic acid; nicotinamide; 3methoxy 2pyridone
Chemical name	Sulfonamide benzoic acid; nicotinamide; 3methoxy 2pyridone
Formula	C32 H34 N6 O13 S2
Calculated formula	C32 H34 N6 O13 S2
SMILES	S(=O)(=O)(N)c1ccc(cc1)C(=O)O.O(c1c(=O)[nH]ccc1)C.S(=O)(=O)(c1ccc(cc1)C(=O)O)N.O(c1c(=O)[nH]ccc1)C.O=C(c1cnccc1)N
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	13.2514 ± 0.0003 Å
b	7.0517 ± 0.00019 Å
c	38.1412 ± 0.0009 Å
α	90°
β	91.962 ± 0.002°
γ	90°
Cell volume	3562.01 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	7117961.cif