Information card for entry 7124300

Structure parameters

• Formula: C15 H11 N3 O
• Calculated formula: C15 H11 N3 O
• Title of publication: tert-Butyl peroxide (TBHP)/KI-mediated dual C(sp2)-H bond amination of arylamines with α-diazo carbonyls toward 1,2,4-benzotriazines
• Authors of publication: Jiang, Bo; Zhang, Tian-Shu; Zhang, Hongping; Fu, Rong; Wang, Jianyi; Hao, Wen-Juan; Tu, Shu-Jiang
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 7.647 ± 0.007 Å
• b: 21.749 ± 0.019 Å
• c: 7.647 Å
• α: 90°
• β: 90.142 ± 0.001°
• γ: 90°
• Cell volume: 1271.8 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1277
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No