Information card for entry 7120389

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O1CC[C@@H]2[C@]3(OC)[C@H]1C=C[C@]1([C@H]2[C@H](CC1)C)C3=O.O1CC[C@H]2[C@@]3(OC)[C@@H]1C=C[C@@]1([C@@H]2[C@@H](CC1)C)C3=O
• 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: 11.4777 ± 0.001 Å
• b: 8.9184 ± 0.0007 Å
• c: 12.908 ± 0.0009 Å
• α: 90°
• β: 96.233 ± 0.008°
• γ: 90°
• Cell volume: 1313.49 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No