Information card for entry 8106485

Structure parameters

• Formula: C20 H21 Cl N2 O
• Calculated formula: C20 H21 Cl N2 O
• Title of publication: Crystal structure of 1-acetyl-3-(3-chlorophenyl)-5-(4-isopropylphenyl)-4,5-dihydro-(1H)-pyrazole, C20H21ClN2O
• Authors of publication: Zhang, Kai-Xin; Dong, Meng-Ya; Mei, Xiang-Dong; Li, Yao-Fa; Zhang, Tao; She, Dong-Mei; Pan, Wen-Liang; Gao, Zhan-Lin; Ning, Jun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 211 - 212
• a: 13.3888 ± 0.0015 Å
• b: 9.6869 ± 0.001 Å
• c: 13.7238 ± 0.0017 Å
• α: 90°
• β: 96.445 ± 0.012°
• γ: 90°
• Cell volume: 1768.7 ± 0.3 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No