Information card for entry 2014121

Structure parameters

• Chemical name: ethyl 1-[4-(methylsulfonyl)phenyl]-5-phenyl-1H-pyrazole-3-carboxylate
• Formula: C19 H18 N2 O4 S
• Calculated formula: C19 H18 N2 O4 S
• SMILES: CS(=O)(=O)c1ccc(cc1)n1c(cc(C(=O)OCC)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: 19.479 ± 0.001 Å
• b: 5.61 ± 0.001 Å
• c: 33.586 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3670.2 ± 0.8 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: 0.0925
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes