Information card for entry 7124166

Structure parameters

• Formula: C31 H28 Br N O2
• Calculated formula: C31 H28 Br N O2
• Title of publication: Phosphine-mediated sequential annulations of allenyl ketone and isocyanide: a bicyclization strategy to access furan-fused eight-membered ring and spirocycle
• Authors of publication: Li, Jian; Xue, Bingxiang; Su, Shikuan; Cui, Yongmei; Fei, Youwen; Jia, Xueshun; Fang, Jianhui
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.0124 ± 0.0003 Å
• b: 15.8289 ± 0.0004 Å
• c: 19.3114 ± 0.0006 Å
• α: 74.118 ± 0.001°
• β: 87.198 ± 0.001°
• γ: 76.035 ± 0.001°
• Cell volume: 2570.98 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No