Information card for entry 2240257

Structure parameters

• Chemical name: Ethyl 4-[(1<i>H</i>-pyrazol-1-yl)methyl]benzoate
• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: c1ccn(Cc2ccc(cc2)C(=O)OCC)n1
• Title of publication: Crystal structure of ethyl 4-[(1<i>H</i>-pyrazol-1-yl)methyl]benzoate
• Authors of publication: Wang, Ju-Xian; Feng, Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1287
• a: 8.1338 ± 0.0012 Å
• b: 8.1961 ± 0.0009 Å
• c: 10.7933 ± 0.0011 Å
• α: 74.013 ± 0.009°
• β: 83.308 ± 0.01°
• γ: 64.734 ± 0.013°
• Cell volume: 625.54 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes