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Information card for entry 1548950
Preview
| Coordinates | 1548950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 F2 O |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548950.cif |
| 228853 | 2019-11-17 | cif/ Updating files of 1548949, 1548950, 1548951, 1548952, 1548953 Original log message: Adding full bibliography for 1548949--1548953.cif. |
1548950.cif |
| 206508 | 2018-02-20 | cif/ Adding structures of 1548949, 1548950, 1548951, 1548952, 1548953 via cif-deposit CGI script. |
1548950.cif |
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Users of the data should acknowledge the original authors of the
structural data.