Information card for entry 7060982

Structure parameters

• Formula: C13 H6 Cl3 N3 O2
• Calculated formula: C13 H6 Cl3 N3 O2
• SMILES: Clc1c(c(Cl)cc(Cl)c1)C(=O)On1nnc2c1cccc2
• Title of publication: Crystal structure of 1-(2,4,6-trichlorobenzoyloxy) benzotriazole (TCB-OBt): observation of uncommon intermolecular oxygen–oxygen interaction and synthetic application in amidation
• Authors of publication: Dolai, Gobinda; Roy, Sayanta; Sen, Srijit; Giri, Rajat Subhra; Mandal, Bhubaneswar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 19804 - 19811
• a: 10.0723 ± 0.0006 Å
• b: 13.1809 ± 0.0009 Å
• c: 10.5798 ± 0.0008 Å
• α: 90°
• β: 90.957 ± 0.003°
• γ: 90°
• Cell volume: 1404.4 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No