Information card for entry 7117959

Structure parameters

• Common name: Sulfonamide benzoic acid; nicotinamide; 2pyridone
• Chemical name: Sulfonamide benzoic acid; nicotinamide; 2pyridone
• Formula: C18 H18 N4 O6 S
• Calculated formula: C18 H18 N4 O6 S
• SMILES: c1cc(ccc1S(=O)(=O)N)C(=O)O.O=C(N)c1cnccc1.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: 19.7594 ± 0.0007 Å
• b: 5.25798 ± 0.0001 Å
• c: 20.2747 ± 0.0007 Å
• α: 90°
• β: 117.924 ± 0.004°
• γ: 90°
• Cell volume: 1861.18 ± 0.12 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: 0.045
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No