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Information card for entry 4129349
Preview
| Coordinates | 4129349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H25 B Br N O |
|---|---|
| Calculated formula | C19 H25 B Br N O |
| SMILES | Brc1cccc(c1)[C@H]([C@H](O)c1ccccc1)[BH2][N]1(CCCC1)C |
| Title of publication | Rhodium(I)-catalyzed asymmetric carbene insertion into B-H bonds: highly enantioselective access to functionalized organoboranes. |
| Authors of publication | Chen, Diao; Zhang, Xu; Qi, Wei-Yi; Xu, Bin; Xu, Ming-Hua |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 16 |
| Pages of publication | 5268 - 5271 |
| a | 9.5503 ± 0.0005 Å |
| b | 9.8672 ± 0.0006 Å |
| c | 19.9286 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1878 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1456 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1384 |
| Weighted residual factors for all reflections included in the refinement | 0.1751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| 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. |
4129349.cif |
| 240084 | 2019-11-25 | cif/ Adding structures of 4129349 via cif-deposit CGI script. |
4129349.cif |
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Users of the data should acknowledge the original authors of the
structural data.