Information card for entry 2221616

Structure parameters

• Chemical name: Dimethyl 1-(3-cyanobenzyl)-1<i>H</i>-pyrazole-3,5-dicarboxylate
• Formula: C15 H13 N3 O4
• Calculated formula: C15 H13 N3 O4
• SMILES: c1(cc(C(=O)OC)n(Cc2cccc(c2)C#N)n1)C(=O)OC
• Title of publication: Dimethyl 1-(3-cyanobenzyl)-1<i>H</i>-pyrazole-3,5-dicarboxylate
• Authors of publication: Xiao, Jie; Yao, Ji-Yuan; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1132
• a: 8.783 ± 0.003 Å
• b: 9.538 ± 0.004 Å
• c: 9.999 ± 0.004 Å
• α: 68.42 ± 0.03°
• β: 71.79 ± 0.04°
• γ: 82.13 ± 0.04°
• Cell volume: 739.7 ± 0.5 ų
• Cell temperature: 291.5 K
• Ambient diffraction temperature: 291.5 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: 0.0978
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes