Information card for entry 2233563

Structure parameters

• Chemical name: 1-Benzyl-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid
• Formula: C11 H11 N3 O2
• Calculated formula: C11 H11 N3 O2
• SMILES: C(=O)(c1c(C)n(Cc2ccccc2)nn1)O
• Title of publication: 1-Benzyl-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid
• Authors of publication: Wang, Gai-Gai; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o322
• a: 10.1178 ± 0.0007 Å
• b: 10.1178 ± 0.0007 Å
• c: 8.9971 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 797.64 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes