Information card for entry 8106120

Structure parameters

• Formula: C19 H17 Br N2 O2
• Calculated formula: C19 H17 Br N2 O2
• SMILES: Brc1ccc(Cn2nc(cc2C(=O)OCC)c2ccccc2)cc1
• Title of publication: Crystal structure of ethyl 1-(4-bromobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate, C19H17BrN2O2
• Authors of publication: Wang, Zhen-Zhen; You, Jin-Zong; Zhang, Yi-Ping; Tong, Sheng-Yue; Yu, Ke-Ji; Hu, Qiong; Guo, Yan-Qi; Liu, Dan; Qi, De-Qiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 2
• Pages of publication: 267 - 268
• a: 8.3979 ± 0.0011 Å
• b: 10.4083 ± 0.0014 Å
• c: 11.1696 ± 0.0015 Å
• α: 69.27 ± 0.002°
• β: 89.401 ± 0.002°
• γ: 73.709 ± 0.002°
• Cell volume: 872.1 ± 0.2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0697
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No