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Information card for entry 4129374
Preview
| Coordinates | 4129374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H12 Br Cl O2 |
|---|---|
| Calculated formula | C7 H12 Br Cl O2 |
| SMILES | Br[C@]1([C@@H](Cl)CO[C@@H](O)CC1)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 | 6.1762 ± 0.0007 Å |
| b | 6.3096 ± 0.0008 Å |
| c | 23.492 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 915.47 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0169 |
| Residual factor for significantly intense reflections | 0.0159 |
| Weighted residual factors for significantly intense reflections | 0.0384 |
| Weighted residual factors for all reflections included in the refinement | 0.0386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
4129374.cif |
| 240101 | 2019-11-25 | cif/ Adding structures of 4129374 via cif-deposit CGI script. |
4129374.cif |
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Users of the data should acknowledge the original authors of the
structural data.