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Information card for entry 1545236
Preview
| Coordinates | 1545236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H17 N O2 |
|---|---|
| Calculated formula | C13 H17 N O2 |
| SMILES | O=C1N(CC[C@H]1[C@H](O)C)Cc1ccccc1 |
| Title of publication | Iridium-Catalyzed Asymmetric Hydrogenation of Racemic β-Keto Lactams via Dynamic Kinetic Resolution. |
| Authors of publication | Bao, Deng-Hui; Gu, Xue-Song; Xie, Jian-Hua; Zhou, Qi-Lin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 1 |
| Pages of publication | 118 - 121 |
| a | 5.517 ± 0.002 Å |
| b | 7.786 ± 0.002 Å |
| c | 27.221 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1169.3 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0301 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191328 (current) | 2017-02-04 | cif/ Adding structures of 1545236 via cif-deposit CGI script. |
1545236.cif |
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