Information card for entry 7160816

Structure parameters

• Formula: C17 H9 Br N2 O2
• Calculated formula: C17 H9 Br N2 O2
• Title of publication: Catalyst-free C-H bond halogenation/imidation of N-heterocycles.
• Authors of publication: Liu, Miao; Zhang, Xueying; Li, Nan; Zhang, Xu; Zhao, Congyong; Shen, Xiaobao; Zhai, Hongbin; Wu, Fufang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 44
• Pages of publication: 10072 - 10076
• a: 18.9318 ± 0.0014 Å
• b: 11.3071 ± 0.0006 Å
• c: 15.6112 ± 0.001 Å
• α: 90°
• β: 121.523 ± 0.007°
• γ: 90°
• Cell volume: 2848.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No