Information card for entry 7120390

Structure parameters

• Formula: C20 H26 O2
• Calculated formula: C20 H26 O2
• SMILES: O=C1C[C@H]2[C@@]3(C(=O)[C@H]1C(=C3)C)CC[C@@H]1[C@@]2(C=CCC1(C)C)C.O=C1C[C@@H]2[C@]3(C(=O)[C@@H]1C(=C3)C)CC[C@H]1[C@]2(C=CCC1(C)C)C
• 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: 6.1485 ± 0.0005 Å
• b: 8.59 ± 0.0007 Å
• c: 16.0047 ± 0.0011 Å
• α: 95.985 ± 0.006°
• β: 95.246 ± 0.006°
• γ: 101.426 ± 0.007°
• Cell volume: 818.56 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No