Information card for entry 2222388

Structure parameters

• Chemical name: Dimethyl 1-cyanomethyl-1<i>H</i>-pyrazole-3,5-dicarboxylate
• Formula: C9 H9 N3 O4
• Calculated formula: C9 H9 N3 O4
• SMILES: c1(cc(C(=O)OC)n(CC#N)n1)C(=O)OC
• Title of publication: Dimethyl 1-cyanomethyl-1<i>H</i>-pyrazole-3,5-dicarboxylate
• Authors of publication: Qu, Zhi-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1646
• a: 6.865 ± 0.006 Å
• b: 7.779 ± 0.007 Å
• c: 11.133 ± 0.011 Å
• α: 71.633 ± 0.008°
• β: 80.625 ± 0.01°
• γ: 68.195 ± 0.006°
• Cell volume: 523.2 ± 0.8 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: 0.1131
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes