Information card for entry 7151584

Structure parameters

• Formula: C10 H10 Cl F5 O
• Calculated formula: C10 H10 Cl F5 O
• SMILES: ClC1=CCCCCC(=O)[C@H](F)C(F)(F)C1(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: 7.979 ± 0.001 Å
• b: 9.742 ± 0.001 Å
• c: 14.053 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1092.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No