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Information card for entry 1548950
Preview
Coordinates | 1548950.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H14 F2 O |
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Calculated formula | C12 H14 F2 O |
SMILES | F[C@H]1[C@H](C[C@@H](O)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 | 5.25889 ± 0.00006 Å |
b | 9.75241 ± 0.00011 Å |
c | 20.4698 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1049.83 ± 0.02 Å3 |
Cell temperature | 125 K |
Ambient diffraction temperature | 125 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 | 0.0264 |
Residual factor for significantly intense reflections | 0.026 |
Weighted residual factors for significantly intense reflections | 0.0705 |
Weighted residual factors for all reflections included in the refinement | 0.0709 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1548950.html
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