Information card for entry 8106576

Structure parameters

• Formula: C12 H12 Cl N3 O2
• Calculated formula: C12 H12 Cl N3 O2
• SMILES: Clc1ccc(n2nnc(c2C)C(=O)OCC)cc1
• Title of publication: Crystal structure of ethyl 1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4 carboxylate, C12H12ClN3O2
• Authors of publication: Brito, Iván; Kesternich, Victor; Pérez-Fehrmann, Marcia; Bugueño, Andrea; Araneda, Catherine; Cárdenas, Alejandro
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 479 - 480
• a: 13.5673 ± 0.0005 Å
• b: 7.7549 ± 0.0003 Å
• c: 12.4911 ± 0.0005 Å
• α: 90°
• β: 102.468 ± 0.002°
• γ: 90°
• Cell volume: 1283.23 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No