Information card for entry 2014122

Structure parameters

• Chemical name: 1-[4-(methylsulfonyl)phenyl]-3-[3-(morpholino)phenoxymethyl]-5-phenyl-1H- pyrazole
• Formula: C27 H27 N3 O4 S
• Calculated formula: C27 H27 N3 O4 S
• SMILES: CS(=O)(=O)c1ccc(cc1)n1nc(cc1c1ccccc1)COc1cccc(c1)N1CCOCC1
• 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: 10.325 ± 0.002 Å
• b: 13.874 ± 0.002 Å
• c: 18.094 ± 0.002 Å
• α: 100.823 ± 0.009°
• β: 104.704 ± 0.008°
• γ: 91.888 ± 0.011°
• Cell volume: 2453.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes