Information card for entry 2228416

Structure parameters

• Chemical name: 5-Isobutyl-4-phenylsulfonyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C13 H16 N2 O3 S
• Calculated formula: C13 H16 N2 O3 S
• SMILES: S(=O)(=O)(c1ccccc1)C1C(=O)NNC=1CC(C)C
• Title of publication: 5-Isobutyl-4-phenylsulfonyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Loh, Wan-Sin; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Venkatesh, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3050 - o3051
• a: 11.3423 ± 0.0008 Å
• b: 11.9987 ± 0.0009 Å
• c: 12.4657 ± 0.0009 Å
• α: 98.579 ± 0.003°
• β: 113.038 ± 0.003°
• γ: 112.882 ± 0.003°
• Cell volume: 1344.42 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0391
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes