Information card for entry 2231028

Structure parameters

• Chemical name: 1-(4-Methylphenylsulfonyl)-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C16 H16 N2 O2 S
• Calculated formula: C16 H16 N2 O2 S
• SMILES: S(=O)(=O)(N1N=CCC1c1ccccc1)c1ccc(C)cc1
• Title of publication: 1-(4-Methylphenylsulfonyl)-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Li, Jie; Zhao, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1898
• a: 19.2938 ± 0.0007 Å
• b: 6.0438 ± 0.0002 Å
• c: 12.9812 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1513.71 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes