Information card for entry 7117965

Structure parameters

• Common name: Sulfonamide benzoic acid; valerolactam
• Chemical name: Sulfonamide benzoic acid; valerolactam
• Formula: C12 H16 N2 O5 S
• Calculated formula: C12 H16 N2 O5 S
• SMILES: S(=O)(=O)(N)c1ccc(C(=O)O)cc1.O=C1NCCCC1
• 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: 8.2121 ± 0.0005 Å
• b: 9.3439 ± 0.0006 Å
• c: 10.6539 ± 0.0008 Å
• α: 112.237 ± 0.007°
• β: 106.403 ± 0.006°
• γ: 95.743 ± 0.005°
• Cell volume: 705.92 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No