Information card for entry 7154824

Structure parameters

• Formula: C15 H18 F4 O
• Calculated formula: C15 H18 F4 O
• SMILES: F[C@@H]1C([C@H](F)[C@H](F)C[C@@H]1F)(C)COCc1ccccc1
• Title of publication: Multicomponent reactions of methyl substituted all-cis tetrafluorocyclohexane aldehydes.
• Authors of publication: Bykova, Tetiana; Al-Maharik, Nawaf; Slawin, Alexandra M. Z.; O'Hagan, David
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1117 - 1123
• a: 22.574 ± 0.002 Å
• b: 6.3537 ± 0.0008 Å
• c: 19.1603 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2748.1 ± 0.5 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1709
• Residual factor for significantly intense reflections: 0.1577
• Weighted residual factors for significantly intense reflections: 0.3205
• Weighted residual factors for all reflections included in the refinement: 0.3507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.547
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No