Information card for entry 1548949

Structure parameters

• Formula: C12 H12 F4 O
• Calculated formula: C12 H12 F4 O
• SMILES: F[C@@H]1C(O)([C@H](F)[C@H](F)C[C@@H]1F)c1ccccc1
• Title of publication: Metabolism and hydrophilicity of the polarised 'Janus face' all-<i>cis</i> tetrafluorocyclohexyl ring, a candidate motif for drug discovery.
• Authors of publication: Rodil, Andrea; Bosisio, Stefano; Ayoup, Mohammed Salah; Quinn, Laura; Cordes, David B.; Slawin, Alexandra M. Z.; Murphy, Cormac D.; Michel, Julien; O'Hagan, David
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 3023 - 3028
• a: 6.0422 ± 0.0012 Å
• b: 11.778 ± 0.003 Å
• c: 15.448 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1099.4 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0303
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No