Information card for entry 8106740

Structure parameters

• Formula: C14 H17 N3 O2
• Calculated formula: C14 H17 N3 O2
• SMILES: n1(nnc(c1C)C(=O)OCC)c1ccc(c(c1)C)C
• Title of publication: Crystal structure of ethyl 1-(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate, C14H17N3O2
• Authors of publication: Brito, Iván; Kesternich, Victor; Pérez-Ferhmann, Marcia; Narea, Pilar; Cárdenas, Alejandro
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 979 - 980
• a: 14.9289 ± 0.0007 Å
• b: 7.807 ± 0.0004 Å
• c: 12.4664 ± 0.0007 Å
• α: 90°
• β: 106.821 ± 0.004°
• γ: 90°
• Cell volume: 1390.79 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1349
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No