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Information card for entry 7242616
Preview
| Coordinates | 7242616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H13 Br O2 |
|---|---|
| Calculated formula | C10 H13 Br O2 |
| SMILES | Br[C@H](CO)[C@@H](O)c1ccc(cc1)C |
| Title of publication | Catalytic enantioselective bromohydroxylation of cinnamyl alcohols |
| Authors of publication | Li, Jing; Shi, Yian |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 22 |
| Pages of publication | 13040 - 13046 |
| a | 8.3048 ± 0.0001 Å |
| b | 9.2603 ± 0.0002 Å |
| c | 27.0823 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2082.76 ± 0.07 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 0.1 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 | 0.0257 |
| Residual factor for significantly intense reflections | 0.0229 |
| Weighted residual factors for significantly intense reflections | 0.0499 |
| Weighted residual factors for all reflections included in the refinement | 0.0507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242616.cif |
| 263964 | 2021-04-08 | cif/ Adding structures of 7242615, 7242616, 7242617 via cif-deposit CGI script. |
7242616.cif |
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Users of the data should acknowledge the original authors of the
structural data.