Information card for entry 7151582

Structure parameters

• Formula: C13 H17 F3 O2
• Calculated formula: C13 H17 F3 O2
• SMILES: C1(=O)[C@H]2[C@H](CCCO2)C(C(=CCCCC1)F)(F)F.C1(=O)[C@@H]2[C@@H](CCCO2)C(C(=CCCCC1)F)(F)F
• Title of publication: Syntheses of selectively fluorinated cyclodecenones: the first deployment of the neutral oxy-Cope rearrangement in organofluorine chemistry
• Authors of publication: DiMartino, Gianluca; Hursthouse, Michael B.; Light, Mark E.; Percy, Jonathan M.; Spencer, Neil S.; Tolley, Malcolm
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 24
• Pages of publication: 4423
• a: 10.1391 ± 0.0005 Å
• b: 8.2152 ± 0.0004 Å
• c: 14.6853 ± 0.0005 Å
• α: 90°
• β: 96.703 ± 0.003°
• γ: 90°
• Cell volume: 1214.85 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0503
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No