Information card for entry 8106121

Structure parameters

• Formula: C19 H17 F N2 O2
• Calculated formula: C19 H17 F N2 O2
• SMILES: Fc1ccc(Cn2nc(cc2C(=O)OCC)c2ccccc2)cc1
• Title of publication: Crystal structure of ethyl 1-(4-fluorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate, C19H17FN2O2
• Authors of publication: Tong, Sheng-Yue; You, Jin-Zong; Zhang, Yi-Ping; Wang, Zhen-Zhen; Yu, Ke-Ji; Hu, Qiong; Pan, Hui-Juan; Wu, Cheng-Jie; 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: 269 - 270
• a: 7.8593 ± 0.0019 Å
• b: 10.3322 ± 0.0018 Å
• c: 10.9747 ± 0.0019 Å
• α: 108.914 ± 0.018°
• β: 92.931 ± 0.003°
• γ: 99.544 ± 0.003°
• Cell volume: 826.1 ± 0.3 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: 0.0575
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No