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Information card for entry 4130201
Preview
| Coordinates | 4130201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H18 Br N O |
|---|---|
| Calculated formula | C19 H18 Br N O |
| SMILES | Brc1cc2[C@H]3C(=O)CC[C@@H](N(Cc4ccccc4)c2cc1)C3 |
| Title of publication | Palladium/l-Proline-Catalyzed Enantioselective α-Arylative Desymmetrization of Cyclohexanones. |
| Authors of publication | Liu, Ren-Rong; Li, Bao-Le; Lu, Jun; Shen, Chong; Gao, Jian-Rong; Jia, Yi-Xia |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 16 |
| Pages of publication | 5198 - 5201 |
| a | 8.8403 ± 0.0007 Å |
| b | 9.8113 ± 0.0007 Å |
| c | 18.8722 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1636.9 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0879 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 240731 (current) | 2019-11-25 | cif/ Adding structures of 4130201 via cif-deposit CGI script. |
4130201.cif |
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Users of the data should acknowledge the original authors of the
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