Information card for entry 2207119

Structure parameters

• Chemical name: 5-Amino-4-methylsulfonyl-1-phenyl-1H-pyrazole
• Formula: C10 H11 N3 O2 S
• Calculated formula: C10 H11 N3 O2 S
• SMILES: n1(ncc(c1N)S(=O)(=O)C)c1ccccc1
• Title of publication: 5-Amino-4-methylsulfonyl-1-phenyl-1<i>H</i>-pyrazole
• Authors of publication: Viktor Kettmann; Jan Lokaj; Viktor Milata; Petra C̆ernuchová; André Loupy; Giang Vo-Thanh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3852 - o3854
• a: 8.083 ± 0.002 Å
• b: 12.274 ± 0.003 Å
• c: 11.04 ± 0.003 Å
• α: 90°
• β: 95.2 ± 0.03°
• γ: 90°
• Cell volume: 1090.8 ± 0.5 ų
• Cell temperature: 293 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes