Information card for entry 2235300

Structure parameters

• Chemical name: [1-(4-Chlorophenyl)-5-hydroxy-3-phenyl-1<i>H</i>-pyrazol-4-yl](thiophen- 2-yl)methanone
• Formula: C20 H13 Cl N2 O2 S
• Calculated formula: C20 H13 Cl N2 O2 S
• SMILES: c1(ccc(cc1)Cl)n1c(c(c(c2ccccc2)n1)C(=O)c1cccs1)O
• Title of publication: [1-(4-Chlorophenyl)-5-hydroxy-3-phenyl-1<i>H</i>-pyrazol-4-yl](thiophen-2-yl)methanone
• Authors of publication: Deng, Gui-Ming; Zhang, He-Ming; Ou-Yang, Lin-Qi; Tong, Qiao-Zhen; Li, Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1639
• a: 6.0686 ± 0.0002 Å
• b: 18.6887 ± 0.0005 Å
• c: 14.9734 ± 0.0004 Å
• α: 90°
• β: 91.559 ± 0.001°
• γ: 90°
• Cell volume: 1697.57 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0338
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes