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Information card for entry 4129347
Preview
| Coordinates | 4129347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 20120034 |
|---|---|
| Formula | C17 H27 B Br N O2 |
| Calculated formula | C17 H27 B Br N O2 |
| SMILES | Brc1cccc([C@H](C(=O)OC(C)(C)C)[BH2][N]2(C)CCCC2)c1 |
| 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 | 10.7398 ± 0.0008 Å |
| b | 12.4581 ± 0.0009 Å |
| c | 14.3472 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1919.6 ± 0.3 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 | 0.1904 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1508 |
| Weighted residual factors for all reflections included in the refinement | 0.2006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| 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. |
4129347.cif |
| 240082 | 2019-11-25 | cif/ Adding structures of 4129347 via cif-deposit CGI script. |
4129347.cif |
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Users of the data should acknowledge the original authors of the
structural data.