Information card for entry 7131402

Structure parameters

• Formula: C30 H22 Br N O3
• Calculated formula: C30 H22 Br N O3
• Title of publication: Dearomative cyclization of pyridines/isoquinolines with cyclopropenones: access to indolizinones and benzo-fused indolizinones.
• Authors of publication: Liu, Xiang; Shi, Xiaotian; Zhou, Jinlei; Huang, Changfeng; Lin, Yu; Zhang, Chen; Cao, Hua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 27
• Pages of publication: 4051 - 4054
• a: 9.5059 ± 0.0004 Å
• b: 10.6245 ± 0.0004 Å
• c: 24.3428 ± 0.0016 Å
• α: 90°
• β: 100.388 ± 0.005°
• γ: 90°
• Cell volume: 2418.2 ± 0.2 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.1331
• Residual factor for significantly intense reflections: 0.1253
• Weighted residual factors for significantly intense reflections: 0.2837
• Weighted residual factors for all reflections included in the refinement: 0.2876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No