Information card for entry 7117961

Structure parameters

• Common name: Sulfonamide benzoic acid; nicotinamide; 3methoxy 2pyridone
• Chemical name: Sulfonamide benzoic acid; nicotinamide; 3methoxy 2pyridone
• Formula: C32 H34 N6 O13 S2
• Calculated formula: C32 H34 N6 O13 S2
• SMILES: S(=O)(=O)(N)c1ccc(cc1)C(=O)O.O(c1c(=O)[nH]ccc1)C.S(=O)(=O)(c1ccc(cc1)C(=O)O)N.O(c1c(=O)[nH]ccc1)C.O=C(c1cnccc1)N
• 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: 13.2514 ± 0.0003 Å
• b: 7.0517 ± 0.00019 Å
• c: 38.1412 ± 0.0009 Å
• α: 90°
• β: 91.962 ± 0.002°
• γ: 90°
• Cell volume: 3562.01 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No