Information card for entry 2226358

Structure parameters

• Chemical name: Methyl 1-benzyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Formula: C11 H11 N3 O2
• Calculated formula: C11 H11 N3 O2
• SMILES: COC(=O)c1cn(Cc2ccccc2)nn1
• Title of publication: Methyl 1-benzyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Huang, Chiung-Cheng; Wu, Feng-Ling; Lo, Yih Hsing; Lai, Wen-Rong; Lin, Chia-Her
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1690
• a: 12.0551 ± 0.0006 Å
• b: 5.6285 ± 0.0003 Å
• c: 16.7578 ± 0.001 Å
• α: 90°
• β: 110.664 ± 0.003°
• γ: 90°
• Cell volume: 1063.9 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes