Information card for entry 2221793

Structure parameters

• Chemical name: Dimethyl 1-(2-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(Cc2c(cccc2)C#N)n1)C(=O)OC
• Title of publication: Dimethyl 1-(2-cyanobenzyl)-1<i>H</i>-pyrazole-3,5-dicarboxylate
• Authors of publication: Yao, Ji-Yuan; Xiao, Jie; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1158
• a: 7.2416 ± 0.0019 Å
• b: 10.977 ± 0.003 Å
• c: 18.405 ± 0.004 Å
• α: 90°
• β: 100.67 ± 0.011°
• γ: 90°
• Cell volume: 1437.7 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes