Information card for entry 2222127

Structure parameters

• Chemical name: 1-Benzyl-5-methyl-<i>1H</i>-1,2,3-triazole-4-carboxylic acid monohydrate
• Formula: C11 H13 N3 O3
• Calculated formula: C11 H13 N3 O3
• SMILES: C(=O)(c1c(C)n(Cc2ccccc2)nn1)O.O
• Title of publication: 1-Benzyl-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate
• Authors of publication: Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1258
• a: 6.5808 ± 0.0013 Å
• b: 7.4995 ± 0.0015 Å
• c: 12.337 ± 0.003 Å
• α: 99.87 ± 0.04°
• β: 93.75 ± 0.03°
• γ: 91.8 ± 0.03°
• Cell volume: 598 ± 0.2 ų
• Cell temperature: 291.5 K
• Ambient diffraction temperature: 291.5 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: 0.1202
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes