Information card for entry 7154823

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: 11.562 ± 0.006 Å
• b: 6.267 ± 0.002 Å
• c: 19.695 ± 0.01 Å
• α: 90°
• β: 95.75 ± 0.03°
• γ: 90°
• Cell volume: 1419.9 ± 1.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No