Information card for entry 2022148

Structure parameters

• Chemical name: Methyl 2-[4-hydroxy-1-(2-methylphenyl)-1<i>H</i>-1,2,3-triazol-5-yl]benzoate
• Formula: C17 H15 N3 O3
• Calculated formula: C17 H15 N3 O3
• SMILES: c1(c(cccc1)c1n(nnc1O)c1c(cccc1)C)C(=O)OC
• Title of publication: Conversion of 3-amino-4-arylamino-1<i>H</i>-isochromen-1-ones to 1-arylisochromeno[3,4-<i>d</i>][1,2,3]triazol-5(1<i>H</i>)-ones: synthesis, spectroscopic characterization and the structures of four products and one ring-opened derivative
• Authors of publication: Vicentes, Daniel E.; Romero, Andrea L.; Rodríguez, Ricuarte; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 446 - 453
• a: 11.1518 ± 0.0005 Å
• b: 9.3143 ± 0.0004 Å
• c: 14.2417 ± 0.0006 Å
• α: 90°
• β: 98.655 ± 0.002°
• γ: 90°
• Cell volume: 1462.46 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes