Information card for entry 1570782

Structure parameters

• Chemical name: 29
• Formula: C17 H10 Br N O3
• Calculated formula: C17 H10 Br N O3
• Title of publication: Nitrogen atom insertion into arenols to access benzazepines.
• Authors of publication: He, Yi; Wang, Juanjuan; Zhu, Tongtong; Zheng, Zhaojing; Wei, Hao
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 2612 - 2617
• a: 5.4496 ± 0.0002 Å
• b: 20.6183 ± 0.0006 Å
• c: 13.2918 ± 0.0004 Å
• α: 90°
• β: 99.854 ± 0.001°
• γ: 90°
• Cell volume: 1471.45 ± 0.08 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No