Information card for entry 2236249

Structure parameters

• Chemical name: 1-(1,5-Diphenyl-4-phenylsulfonyl-1<i>H</i>-pyrazol-3-yl)ethanone
• Formula: C23 H18 N2 O3 S
• Calculated formula: C23 H18 N2 O3 S
• SMILES: S(=O)(=O)(c1c(nn(c1c1ccccc1)c1ccccc1)C(=O)C)c1ccccc1
• Title of publication: 1-(1,5-Diphenyl-4-phenylsulfonyl-1<i>H</i>-pyrazol-3-yl)ethanone
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Abdel-Aziz, Hatem A.; Ghabbour, Hazem A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2725
• a: 10.4078 ± 0.0002 Å
• b: 14.0839 ± 0.0003 Å
• c: 14.2468 ± 0.0003 Å
• α: 87.595 ± 0.002°
• β: 80.875 ± 0.002°
• γ: 86.85 ± 0.002°
• Cell volume: 2057.62 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes