Information card for entry 7151586

Structure parameters

• Formula: C15 H20 F5 N O3
• Calculated formula: C15 H20 F5 N O3
• SMILES: FC1(F)C(=CCCCCC(=O)C(F)C1(F)F)OC(=O)N(CC)CC
• 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: 11.1132 ± 0.0002 Å
• b: 11.0996 ± 0.0002 Å
• c: 13.8507 ± 0.0003 Å
• α: 90°
• β: 102.89 ± 0.0012°
• γ: 90°
• Cell volume: 1665.46 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No