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Information card for entry 4126324
Preview
| Coordinates | 4126324.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 Br F O3 |
|---|---|
| Calculated formula | C17 H16 Br F O3 |
| SMILES | Brc1ccc(cc1)C(=O)OCC[C@](O)(CF)c1ccccc1 |
| Title of publication | Practical, Broadly Applicable, α-Selective, Z-Selective, Diastereoselective, and Enantioselective Addition of Allylboron Compounds to Mono-, Di-, Tri-, and Polyfluoroalkyl Ketones. |
| Authors of publication | van der Mei, Farid W.; Qin, Changming; Morrison, Ryan J.; Hoveyda, Amir H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 26 |
| Pages of publication | 9053 - 9065 |
| a | 5.7041 ± 0.0007 Å |
| b | 7.4617 ± 0.0009 Å |
| c | 35.703 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1519.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126324.cif |
| 199525 | 2017-08-04 | cif/ Adding structures of 4126324 via cif-deposit CGI script. |
4126324.cif |
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Users of the data should acknowledge the original authors of the
structural data.