Information card for entry 7161058

Structure parameters

• Formula: C14 H11 Br N2 O
• Calculated formula: C14 H11 Br N2 O
• Title of publication: RhIII-Catalyzed C–H Heteroarylation and C–N Cleavage: Direct Access to C2-heteroarylated (NH)-indoles
• Authors of publication: Wang, Huaiwei; Liu, Zhen-Ang; Guan, Xiao; Su, Xiao-Wen; Dong, Yu-Tong
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 10.027 ± 0.014 Å
• b: 11.291 ± 0.016 Å
• c: 11.805 ± 0.016 Å
• α: 90°
• β: 109.228 ± 0.017°
• γ: 90°
• Cell volume: 1262 ± 3 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 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: 0.0929
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No