Information card for entry 2022145

Structure parameters

• Chemical name: 1-(2-Methylphenyl)isochromeno[3,4-<i>d</i>][1,2,3]triazol-5(1<i>H</i>)-one
• Formula: C16 H11 N3 O2
• Calculated formula: C16 H11 N3 O2
• SMILES: n1(nnc2OC(=O)c3ccccc3c12)c1c(cccc1)C
• 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: 7.5676 ± 0.0005 Å
• b: 20.2663 ± 0.0014 Å
• c: 9.2503 ± 0.0007 Å
• α: 90°
• β: 112.957 ± 0.003°
• γ: 90°
• Cell volume: 1306.33 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes