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Information card for entry 4129373
Preview
| Coordinates | 4129373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H14 Br Cl O2 |
|---|---|
| Calculated formula | C8 H14 Br Cl O2 |
| SMILES | Br[C@H]([C@](Cl)(CO)C)CCC(=O)C |
| Title of publication | Catalytic chemo-, regio-, and enantioselective bromochlorination of allylic alcohols. |
| Authors of publication | Hu, Dennis X.; Seidl, Frederick J.; Bucher, Cyril; Burns, Noah Z. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 11 |
| Pages of publication | 3795 - 3798 |
| a | 7.9216 ± 0.0003 Å |
| b | 7.4237 ± 0.0003 Å |
| c | 8.8915 ± 0.0004 Å |
| α | 90° |
| β | 100.751 ± 0.0011° |
| γ | 90° |
| Cell volume | 513.71 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0158 |
| Residual factor for significantly intense reflections | 0.0158 |
| Weighted residual factors for significantly intense reflections | 0.0403 |
| Weighted residual factors for all reflections included in the refinement | 0.0404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4129373.cif |
| 240100 | 2019-11-25 | cif/ Adding structures of 4129373 via cif-deposit CGI script. |
4129373.cif |
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Users of the data should acknowledge the original authors of the
structural data.