Information card for entry 7128624

Structure parameters

• Formula: C16 H15 N3 O3
• Calculated formula: C16 H15 N3 O3
• SMILES: O(c1ccc(cc1)[C@H](n1nnc2c1cccc2)C(=O)OC)C
• Title of publication: B(C₆F₅)₃-Catalyzed site-selective <i>N</i>¹-alkylation of benzotriazoles with diazoalkanes.
• Authors of publication: Zhao, Yunbo; Mandal, Dipendu; Guo, Jing; Wu, Yile; Stephan, Douglas W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 63
• Pages of publication: 7758 - 7761
• a: 7.6486 ± 0.0003 Å
• b: 6.0185 ± 0.0002 Å
• c: 15.9086 ± 0.0006 Å
• α: 90°
• β: 103.605 ± 0.001°
• γ: 90°
• Cell volume: 711.77 ± 0.05 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No