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Information card for entry 4129348
Preview
| Coordinates | 4129348.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 20120034 |
|---|---|
| Formula | C19 H23 B Br N O |
| Calculated formula | C19 H23 B Br N O |
| SMILES | Brc1cc([C@@H]([BH2][N]2(CCCC2)C)C(=O)c2ccccc2)ccc1 |
| 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 | 6.0489 ± 0.0002 Å |
| b | 15.1101 ± 0.0006 Å |
| c | 9.9467 ± 0.0004 Å |
| α | 90° |
| β | 95.299 ± 0.002° |
| γ | 90° |
| Cell volume | 905.24 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
4129348.cif |
| 240083 | 2019-11-25 | cif/ Adding structures of 4129348 via cif-deposit CGI script. |
4129348.cif |
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Users of the data should acknowledge the original authors of the
structural data.