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Information card for entry 1559049
Preview
| Coordinates | 1559049.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14 Cl N O |
|---|---|
| Calculated formula | C18 H14 Cl N O |
| SMILES | c1cc(ccc1/C(=C/C)n1c(=O)ccc2ccccc12)Cl |
| Title of publication | Asymmetric allylic substitution‒isomerization to axially chiral enamides via hydrogen-bonding assisted central-to-axial chirality transfer |
| Authors of publication | Sun, Chao; Qi, Xiaotian; Min, Xiao-Long; Bai, Xue-Dan; Liu, Peng; He, Ying |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 7.1789 ± 0.0009 Å |
| b | 8.6698 ± 0.0011 Å |
| c | 24.751 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1540.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1141 |
| Residual factor for significantly intense reflections | 0.0874 |
| Weighted residual factors for significantly intense reflections | 0.1737 |
| Weighted residual factors for all reflections included in the refinement | 0.1863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.169 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256330 (current) | 2020-09-11 | cif/ Adding structures of 1559049, 1559050 via cif-deposit CGI script. |
1559049.cif |
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