Information card for entry 2229127

Structure parameters

• Chemical name: Ethyl 1-benzyl-3-(4-fluorophenyl)-1<i>H</i>-pyrazole-5-carboxylate
• Formula: C19 H17 F N2 O2
• Calculated formula: C19 H17 F N2 O2
• SMILES: Fc1ccc(cc1)c1nn(c(c1)C(=O)OCC)Cc1ccccc1
• Title of publication: Ethyl 1-benzyl-3-(4-fluorophenyl)-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Han, Zhe; Zheng, Hong-Liang; Tian, Xue-Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o511
• a: 8.119 ± 0.008 Å
• b: 10.173 ± 0.006 Å
• c: 10.814 ± 0.006 Å
• α: 108.672 ± 0.015°
• β: 102.567 ± 0.016°
• γ: 91.46 ± 0.016°
• Cell volume: 821.5 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1052
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2326
• Weighted residual factors for all reflections included in the refinement: 0.2451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes