Information card for entry 7120391

Structure parameters

• Formula: C16 H16 F6 O3
• Calculated formula: C16 H16 F6 O3
• SMILES: FC(F)(F)C(O[C@@]12OCC[C@H]2[C@@H]2[C@@]3(C=C[C@H]1C3=O)CCC2)C(F)(F)F.FC(F)(F)C(O[C@]12OCC[C@@H]2[C@H]2[C@]3(C=C[C@@H]1C3=O)CCC2)C(F)(F)F
• 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: 7.6511 ± 0.0006 Å
• b: 10.6171 ± 0.0017 Å
• c: 11.0543 ± 0.0014 Å
• α: 65.681 ± 0.014°
• β: 78.962 ± 0.01°
• γ: 83.688 ± 0.01°
• Cell volume: 802.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No