Information card for entry 7117951

Structure parameters

• Common name: Sulfonamide benzoic acid; caprolactam
• Chemical name: Sulfonamide benzoic acid; caprolactam
• Formula: C19 H29 N3 O6 S
• Calculated formula: C19 H29 N3 O6 S
• SMILES: C1CC(=O)NCCC1.S(=O)(=O)(N)c1ccc(cc1)C(=O)O.O=C1NCCCCC1
• 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: 7.0964 ± 0.0005 Å
• b: 16.23 ± 0.002 Å
• c: 19.1256 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2202.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2338
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No