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Information card for entry 1559112
Preview
| Coordinates | 1559112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H25 F3 N2 O3 |
|---|---|
| Calculated formula | C24 H25 F3 N2 O3 |
| SMILES | O=C(OCC)/C=C(\N[C@]1(c2ccccc2N(C)C1=O)[C@@H](CC)c1ccccc1)C(F)(F)F |
| Title of publication | Catalytic Asymmetric Synthesis of Quaternary Trifluoromethyl α- to ϵ-Amino Acid Derivatives via Umpolung Allylation/2-aza-Cope Rearrangement |
| Authors of publication | Sun, Xi-Shang; Wang, Xing-Heng; Tao, Hai-Yan; Wei, Liang; Wang, Chun-Jiang |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 12.227 ± 0.005 Å |
| b | 15.501 ± 0.005 Å |
| c | 12.834 ± 0.004 Å |
| α | 90° |
| β | 100.74 ± 0.02° |
| γ | 90° |
| Cell volume | 2389.8 ± 1.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0851 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256512 (current) | 2020-09-18 | cif/ Adding structures of 1559110, 1559111, 1559112 via cif-deposit CGI script. |
1559112.cif |
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Users of the data should acknowledge the original authors of the
structural data.