Information card for entry 2214046

Structure parameters

• Chemical name: Ethyl 1-benzyl-3-phenyl-1<i>H</i>-pyrazole-5-carboxylate
• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: c1ccc(cc1)c1cc(C(=O)OCC)n(Cc2ccccc2)n1
• Title of publication: Ethyl 1-benzyl-3-phenyl-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Xia, Yong; Dong, Wen-Liang; Ding, Xiao-Ling; Zhao, Bao-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3298 - o3298
• a: 10.7352 ± 0.0002 Å
• b: 14.9914 ± 0.0002 Å
• c: 20.4561 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3292.12 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes