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Information card for entry 1559111
Preview
| Coordinates | 1559111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 F3 N O2 |
|---|---|
| Calculated formula | C18 H18 F3 N O2 |
| SMILES | FC(F)(F)[C@@](C/C=C/c1ccc2ccccc2c1)(C(=O)OCC)N |
| 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 | 6.2073 ± 0.0002 Å |
| b | 7.638 ± 0.0001 Å |
| c | 34.6279 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1641.76 ± 0.07 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.1281 |
| Residual factor for significantly intense reflections | 0.1262 |
| Weighted residual factors for significantly intense reflections | 0.3226 |
| Weighted residual factors for all reflections included in the refinement | 0.3242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation probe | x-ray |
| 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. |
1559111.cif |
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Users of the data should acknowledge the original authors of the
structural data.