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Information card for entry 7242615
Preview
| Coordinates | 7242615.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H10 Br2 O2 |
|---|---|
| Calculated formula | C9 H10 Br2 O2 |
| SMILES | Brc1ccc(cc1)[C@H](O)[C@H](Br)CO |
| 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 | 5.9149 ± 0.0002 Å |
| b | 8.0004 ± 0.0002 Å |
| c | 11.2008 ± 0.0003 Å |
| α | 90° |
| β | 101.679 ± 0.003° |
| γ | 90° |
| Cell volume | 519.07 ± 0.03 Å3 |
| Cell temperature | 179.99 ± 0.1 K |
| Ambient diffraction temperature | 179.99 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
7242615.cif |
| 263964 | 2021-04-08 | cif/ Adding structures of 7242615, 7242616, 7242617 via cif-deposit CGI script. |
7242615.cif |
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Users of the data should acknowledge the original authors of the
structural data.