Information card for entry 2239647

Structure parameters

• Chemical name: Methyl 5-methyl-1-(1<i>H</i>-pyrazol-3-yl)-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Formula: C8 H9 N5 O2
• Calculated formula: C8 H9 N5 O2
• SMILES: n1(nnc(c1C)C(=O)OC)c1n[nH]cc1
• Title of publication: Methyl 5-methyl-1-(1<i>H</i>-pyrazol-3-yl)-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Bai, Xiao-Guang; Feng, Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o755
• a: 15.4576 ± 0.0006 Å
• b: 16.0945 ± 0.0009 Å
• c: 7.5348 ± 0.0003 Å
• α: 90°
• β: 90.079 ± 0.004°
• γ: 90°
• Cell volume: 1874.52 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes