Information card for entry 7117962

Structure parameters

• Common name: Sulfonamide benzoic acid; 3methoxy 2pyridone
• Chemical name: Sulfonamide benzoic acid; 3methoxy 2pyridone
• Formula: C19 H21 N3 O8 S
• Calculated formula: C19 H21 N3 O8 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C(=O)O)N.O=c1[nH]cccc1OC.O=c1[nH]cccc1OC
• 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: 6.95437 ± 0.00016 Å
• b: 12.7192 ± 0.0003 Å
• c: 23.9115 ± 0.0005 Å
• α: 90°
• β: 92.737 ± 0.002°
• γ: 90°
• Cell volume: 2112.66 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No