Information card for entry 2230321

Structure parameters

• Chemical name: Ethyl 1-(4-chlorobenzyl)-3-(4-fluorophenyl)-1<i>H</i>-pyrazole-5-carboxylate
• Formula: C19 H16 Cl F N2 O2
• Calculated formula: C19 H16 Cl F N2 O2
• SMILES: Clc1ccc(cc1)Cn1nc(cc1C(=O)OCC)c1ccc(F)cc1
• Title of publication: Ethyl 1-(4-chlorobenzyl)-3-(4-fluorophenyl)-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Ge, Yan Qing; Zhang, Ji Mei; Wang, Guang Liang; Xu, Hao; Shi, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1387
• a: 8.267 ± 0.004 Å
• b: 10.375 ± 0.005 Å
• c: 11.368 ± 0.005 Å
• α: 109.128 ± 0.007°
• β: 93.269 ± 0.007°
• γ: 104.842 ± 0.007°
• Cell volume: 879.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes