Information card for entry 7117952

Structure parameters

• Common name: Sulfonamide benzoic acid; 2pyridone form I
• Chemical name: Sulfonamide benzoic acid; 2pyridone f
• Formula: C12 H12 N2 O5 S
• Calculated formula: C12 H12 N2 O5 S
• SMILES: c1(ccc(cc1)C(=O)O)S(=O)(=O)N.c1(=O)cccc[nH]1
• 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: 14.99 ± 0.004 Å
• b: 11.3156 ± 0.0003 Å
• c: 7.9 ± 0.02 Å
• α: 90°
• β: 95.96 ± 0.11°
• γ: 90°
• Cell volume: 1333 ± 3 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: 0.0628
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No