Information card for entry 7160493

Structure parameters

• Formula: C18 H14 Br N O3
• Calculated formula: C18 H14 Br N O3
• Title of publication: Rhodium-catalyzed C-H activation and three-component tandem annulation leading to isoquinolones.
• Authors of publication: Liu, Xiao; Yan, Kelu; Wen, Jiangwei; Li, Qiuyun; Shang, Wenxu; Yu, Xinming; Wang, Xiu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 19
• Pages of publication: 4694 - 4701
• a: 7.3081 ± 0.0008 Å
• b: 8.5016 ± 0.0009 Å
• c: 14.2301 ± 0.0015 Å
• α: 99.451 ± 0.004°
• β: 100.327 ± 0.003°
• γ: 107.469 ± 0.003°
• Cell volume: 806.98 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1536
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No