Information card for entry 8106525

Structure parameters

• Formula: C18 H15 F N2 O2
• Calculated formula: C18 H15 F N2 O2
• SMILES: c1(ccccc1)c1cc(C(=O)OC)n(Cc2ccc(cc2)F)n1
• Title of publication: Crystal structure of methyl 1-(4-fluorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate, C18H15FN2O2
• Authors of publication: Xu, Wen-Chang; You, Jin-Zong; Zhang, Yi-Ping; Huang, Xu-Wen; Li, Tang-Qi; Tong, Sheng-Yue; Qi, De-Qiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 327 - 328
• a: 7.8272 ± 0.0008 Å
• b: 9.6662 ± 0.001 Å
• c: 10.9834 ± 0.0012 Å
• α: 107.859 ± 0.002°
• β: 92.559 ± 0.002°
• γ: 99.415 ± 0.002°
• Cell volume: 776.31 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No