Information card for entry 2014120

Structure parameters

• Chemical name: 3-methyl-1-[4-(methylsulfonyl)phenyl]-5-phenyl-1H-pyrazole
• Formula: C17 H16 N2 O2 S
• Calculated formula: C17 H16 N2 O2 S
• SMILES: CS(=O)(=O)c1ccc(cc1)n1c(cc(C)n1)c1ccccc1
• Title of publication: 1-[4-(Methylsulfonyl)phenyl]-5-phenyl-1<i>H</i>-pyrazole derivatives
• Authors of publication: Charlier, Caroline; Norberg, Bernadette; Goossens, Laurence; Hénichart, Jean-Pierre; Durant, François
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o648 - o652
• a: 11.007 ± 0.001 Å
• b: 13.061 ± 0.001 Å
• c: 24.298 ± 0.001 Å
• α: 90°
• β: 112.652 ± 0.005°
• γ: 90°
• Cell volume: 3223.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes