Information card for entry 4120540

Structure parameters

• Formula: C18 H20 Br N O3
• Calculated formula: C18 H20 Br N O3
• SMILES: Brc1ccc([C@H]2[C@@H]3[C@@H](O)[C@H]([C@@H](C(=O)OCC)N2)C=CC=C3)cc1
• Title of publication: Metal-catalyzed [6 + 3] cycloaddition of tropone with azomethine ylides: a practical access to piperidine-fused bicyclic heterocycles.
• Authors of publication: Liu, Honglei; Wu, Yang; Zhao, Yan; Li, Zhen; Zhang, Lei; Yang, Wenjun; Jiang, Hui; Jing, Chengfeng; Yu, Hao; Wang, Bo; Xiao, Yumei; Guo, Hongchao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 6
• Pages of publication: 2625 - 2629
• a: 7.1757 ± 0.0017 Å
• b: 8.249 ± 0.002 Å
• c: 28.018 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1658.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No