Information card for entry 2234066

Structure parameters

• Chemical name: Ethyl 1-(4-chlorobenzyl)-3-phenyl-1<i>H</i>-pyrazole-5-carboxylate
• Formula: C19 H17 Cl N2 O2
• Calculated formula: C19 H17 Cl N2 O2
• SMILES: Clc1ccc(Cn2nc(cc2C(=O)OCC)c2ccccc2)cc1
• Title of publication: Ethyl 1-(4-chlorobenzyl)-3-phenyl-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Hao, Ben-Qian; Xu, Wei-Ren; Meng, Fan-Cui; Duan, Gui-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o877
• a: 8.1815 ± 0.001 Å
• b: 10.4039 ± 0.0012 Å
• c: 11.0969 ± 0.0013 Å
• α: 109.981 ± 0.002°
• β: 90.107 ± 0.002°
• γ: 104.046 ± 0.002°
• Cell volume: 857.43 ± 0.18 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: 0.0459
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes