Information card for entry 7117956

Structure parameters

• Common name: Sulfonamide benzoic acid; isonicotinamide; 2pyridone
• Chemical name: Sulfonamide benzoic acid; isonicotinamide; 2pyridone
• Formula: C18 H18 N4 O6 S
• Calculated formula: C18 H18 N4 O6 S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)C(=O)O.O=c1[nH]cccc1.O=C(N)c1ccncc1
• 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: 20.414 ± 0.0014 Å
• b: 6.5885 ± 0.0004 Å
• c: 14.747 ± 0.0009 Å
• α: 90°
• β: 101.671 ± 0.006°
• γ: 90°
• Cell volume: 1942.4 ± 0.2 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: 0.0737
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No