Information card for entry 2231427

Structure parameters

• Chemical name: 4-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)benzenesulfonamide
• Formula: C11 H13 N3 O2 S
• Calculated formula: C11 H13 N3 O2 S
• SMILES: S(=O)(=O)(N)c1ccc(n2nc(cc2C)C)cc1
• Title of publication: 4-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)benzenesulfonamide
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Al-Youbi, Abdulrahman O.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2427
• a: 7.9649 ± 0.0001 Å
• b: 11.7827 ± 0.0002 Å
• c: 12.272 ± 0.0002 Å
• α: 90°
• β: 91.72 ± 0.001°
• γ: 90°
• Cell volume: 1151.18 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes