Information card for entry 2229128

Structure parameters

• Chemical name: Ethyl 1-benzyl-3-(4-methylphenyl)-1<i>H</i>-pyrazole-5-carboxylate
• Formula: C20 H20 N2 O2
• Calculated formula: C20 H20 N2 O2
• SMILES: O=C(OCC)c1n(nc(c1)c1ccc(cc1)C)Cc1ccccc1
• Title of publication: Ethyl 1-benzyl-3-(4-methylphenyl)-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Li, Yu-Qin; Jia, Bao-Xiu; Xiao, Yu-Liang; Guo, Feng-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o468
• a: 7.666 ± 0.004 Å
• b: 10.16 ± 0.006 Å
• c: 11.381 ± 0.007 Å
• α: 83.991 ± 0.009°
• β: 87.466 ± 0.009°
• γ: 85.47 ± 0.01°
• Cell volume: 878.2 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes