Information card for entry 7110745

Structure parameters

• Formula: C13 H17 Cl F2 O2
• Calculated formula: C13 H17 Cl F2 O2
• SMILES: ClC1=CCCCCC(=O)[C@H]2OCCC[C@H]2C1(F)F.ClC1=CCCCCC(=O)[C@@H]2OCCC[C@@H]2C1(F)F
• Title of publication: Oxy-Cope rearrangements of fluorinated divinylcyclohexanols: a modular method for the construction of selectively fluorinated cyclic ketones
• Authors of publication: Dimartino, Gianluca; Percy, Jonathan M.; Spencer, Neil S.; Gelbrich, Thomas; Hursthouse, Michael B.; Light, Mark E.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 24
• Pages of publication: 2535
• a: 8.067 ± 0.0002 Å
• b: 8.3194 ± 0.0003 Å
• c: 10.5779 ± 0.0003 Å
• α: 109.682 ± 0.0016°
• β: 95.4661 ± 0.0017°
• γ: 104.713 ± 0.0017°
• Cell volume: 633.65 ± 0.03 ų
• Cell temperature: 696 ± 2 K
• Ambient diffraction temperature: 696 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No