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Information card for entry 4130348
Preview
| Coordinates | 4130348.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | YX-3-217B |
|---|---|
| Chemical name | hartwig106 |
| Formula | C21 H30 B Cl3 O4 |
| Calculated formula | C21 H30 B Cl3 O4 |
| SMILES | c1(c(cc(cc1Cl)Cl)Cl)C(=O)OCC[C@@H](CC(C)(C)C)B1OC(C(C)(C)O1)(C)C |
| Title of publication | Diverse Asymmetric Hydrofunctionalization of Aliphatic Internal Alkenes through Catalytic Regioselective Hydroboration. |
| Authors of publication | Xi, Yumeng; Hartwig, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 21 |
| Pages of publication | 6703 - 6706 |
| a | 9.8418 ± 0.0005 Å |
| b | 11.238 ± 0.0006 Å |
| c | 12.2846 ± 0.0007 Å |
| α | 101.925 ± 0.001° |
| β | 109.904 ± 0.001° |
| γ | 94.519 ± 0.001° |
| Cell volume | 1233.44 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130348.cif |
| 240811 | 2019-11-25 | cif/ Adding structures of 4130348 via cif-deposit CGI script. |
4130348.cif |
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Users of the data should acknowledge the original authors of the
structural data.