Information card for entry 1548951

Structure parameters

• Formula: C12 H14 F2 O
• Calculated formula: C12 H14 F2 O
• SMILES: F[C@H]1[C@H](CC[C@H](O)[C@H]1F)c1ccccc1.F[C@@H]1[C@@H](CC[C@@H](O)[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: 13.5173 ± 0.0003 Å
• b: 5.57303 ± 0.00015 Å
• c: 27.4909 ± 0.0009 Å
• α: 90°
• β: 90.469 ± 0.002°
• γ: 90°
• Cell volume: 2070.88 ± 0.1 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1345
• Residual factor for significantly intense reflections: 0.1282
• Weighted residual factors for significantly intense reflections: 0.4485
• Weighted residual factors for all reflections included in the refinement: 0.4562
• Goodness-of-fit parameter for all reflections included in the refinement: 2.205
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No