Information card for entry 7120388

Structure parameters

• Formula: C13 H15 Br O2
• Calculated formula: C13 H15 Br O2
• SMILES: BrC1=C[C@@]23[C@@H]([C@@H]4[C@@H]([C@H]1OCC4)C2=O)CCC3.BrC1=C[C@]23[C@H]([C@H]4[C@H]([C@@H]1OCC4)C2=O)CCC3
• Title of publication: A divergent [5+2] cascade approach to bicyclo[3.2.1]octanes: facile synthesis of ent-kaurene and cedrene-type skeletons
• Authors of publication: He, Chi; Bai, Zengbing; Hu, Jialei; Wang, Bingnan; Xie, Hujun; Yu, Lei; Ding, Hanfeng
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.0905 ± 0.0002 Å
• b: 12.8885 ± 0.0003 Å
• c: 10.5064 ± 0.0003 Å
• α: 90°
• β: 106.194 ± 0.003°
• γ: 90°
• Cell volume: 1182.12 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No