Information card for entry 7117960

Structure parameters

• Common name: Sulfonamide benzoic acid; nicotinamide; 6methyl 2pyridone
• Chemical name: Sulfonamide benzoic acid; nicotinamide; 6methyl 2pyridone
• Formula: C19 H20 N4 O6 S
• Calculated formula: C19 H20 N4 O6 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C(=O)O)N.O=C(N)c1cnccc1.[nH]1c(=O)cccc1C
• 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: 8.2357 ± 0.0008 Å
• b: 26.102 ± 0.003 Å
• c: 9.2781 ± 0.0009 Å
• α: 90°
• β: 98.283 ± 0.002°
• γ: 90°
• Cell volume: 1973.7 ± 0.4 ų
• 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No