Information card for entry 2022146

Structure parameters

• Chemical name: 1-(3-Chlorophenyl)isochromeno[3,4-<i>d</i>][1,2,3]triazol-5(1<i>H</i>)-one
• Formula: C15 H8 Cl N3 O2
• Calculated formula: C15 H8 Cl N3 O2
• SMILES: n1(nnc2OC(=O)c3ccccc3c12)c1cc(Cl)ccc1
• 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: 11.0993 ± 0.0008 Å
• b: 12.8996 ± 0.0009 Å
• c: 9.2234 ± 0.0006 Å
• α: 90°
• β: 106.675 ± 0.002°
• γ: 90°
• Cell volume: 1265.04 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes