Information card for entry 8107611

Structure parameters

• Formula: C17 H13 Cl N2 O2
• Calculated formula: C17 H13 Cl N2 O2
• Title of publication: Crystal structure of 1-(4–chlorophenyl)-4-benzoyl-3-methyl-1H-pyrazol-5-ol, C17H13ClN2O2
• Authors of publication: Xu, Li-Ying; Chen, Chen-chen; Chen, Meng-Qi; Chang, Yue; Sang, Rui-ge; Zhang, Heng-Qiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 5
• Pages of publication: 959 - 961
• a: 5.3601 ± 0.0004 Å
• b: 10.6233 ± 0.0007 Å
• c: 25.2155 ± 0.0016 Å
• α: 90°
• β: 92.92 ± 0.005°
• γ: 90°
• Cell volume: 1433.96 ± 0.17 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0726
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No