Information card for entry 7117957

Structure parameters

• Common name: Sulfonamide benzoic acid; 6methyl 2pyridone
• Chemical name: Sulfonamide benzoic acid; 6methyl 2pyridone
• Formula: C19 H21 N3 O6 S
• Calculated formula: C19 H21 N3 O6 S
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)N.[nH]1c(=O)cccc1C.O=c1[nH]c(ccc1)C
• 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: 7.3848 ± 0.0008 Å
• b: 31.15 ± 0.003 Å
• c: 8.9746 ± 0.0009 Å
• α: 90°
• β: 90.676 ± 0.002°
• γ: 90°
• Cell volume: 2064.3 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No