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Information card for entry 4038698
Preview
| Coordinates | 4038698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H22 Cl N O3 |
|---|---|
| Calculated formula | C19 H22 Cl N O3 |
| Title of publication | Asymmetric Transfer Hydrogenation: Dynamic Kinetic Resolution of α-Amino Ketones. |
| Authors of publication | Gediya, Shweta K.; Clarkson, Guy J.; Wills, Martin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 9.73271 ± 0.0001 Å |
| b | 10.62789 ± 0.00015 Å |
| c | 18.00805 ± 0.00018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1862.72 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0402 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255491 (current) | 2020-08-21 | cif/ Adding structures of 4038698 via cif-deposit CGI script. |
4038698.cif |
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Users of the data should acknowledge the original authors of the
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