Information card for entry 2216704

Structure parameters

• Chemical name: Ethyl 5-(ethoxycarbonyl)-3-phenyl-1<i>H</i>-pyrazole-1-acetate
• Formula: C16 H18 N2 O4
• Calculated formula: C16 H18 N2 O4
• SMILES: c1ccccc1c1cc(C(=O)OCC)n(CC(=O)OCC)n1
• Title of publication: Ethyl 5-(ethoxycarbonyl)-3-phenyl-1<i>H</i>-pyrazole-1-acetate
• Authors of publication: Dong, Wen-Liang; Ge, Yan-Qing; Xia, Yong; Zhao, Bao-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4701 - o4701
• a: 8.3898 ± 0.0001 Å
• b: 22.1418 ± 0.0004 Å
• c: 8.6374 ± 0.0001 Å
• α: 90°
• β: 101.756 ± 0.001°
• γ: 90°
• Cell volume: 1570.87 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes