Information card for entry 2209048

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-5-methyl-1H-pyrazol-3(2H)-one
• Formula: C10 H9 Cl N2 O
• Calculated formula: C10 H9 Cl N2 O
• SMILES: Clc1ccc(n2[nH]c(cc2=O)C)cc1
• Title of publication: 2-(4-Chlorophenyl)-5-methyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Duan, Xue-Min; Fan, Mei-Lian; Zheng, Peng-Wu; Li, Jiang-Sheng; Huang, Peng-Mian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2019 - o2020
• a: 5.885 ± 0.005 Å
• b: 7.704 ± 0.007 Å
• c: 11.38 ± 0.01 Å
• α: 105.98 ± 0.013°
• β: 94.719 ± 0.014°
• γ: 101.25 ± 0.013°
• Cell volume: 481.4 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No