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Information card for entry 4129372
Preview
| Coordinates | 4129372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H16.5 Br Cl O1.25 |
|---|---|
| Calculated formula | C10 H16.5 Br Cl O1.25 |
| SMILES | Br[C@H]1[C@](Cl)(CC[C@@H](C1)C(=C)C)CO.O |
| 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 | 16.4144 ± 0.0011 Å |
| b | 23.4402 ± 0.0015 Å |
| c | 5.9992 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2308.2 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0218 |
| Residual factor for significantly intense reflections | 0.0185 |
| Weighted residual factors for significantly intense reflections | 0.0404 |
| Weighted residual factors for all reflections included in the refinement | 0.0412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
4129372.cif |
| 254024 | 2020-07-06 | cif/4 Fixing Z values and formulae |
4129372.cif |
| 240099 | 2019-11-25 | cif/ Adding structures of 4129372 via cif-deposit CGI script. |
4129372.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.