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Information card for entry 1550331
Preview
| Coordinates | 1550331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H18 N O2 |
|---|---|
| Calculated formula | C16 H18 N O2 |
| SMILES | O=C(O)[C@H](N1CC=CCC1)C/C=C/c1ccccc1 |
| Title of publication | Pd-Catalyzed asymmetric allylic substitution cascade using α-(pyridin-1-yl)-acetamides formed in situ as nucleophiles |
| Authors of publication | Yao, Kun; Yuan, Qianjia; Qu, Xingxin; Liu, Yangang; Liu, Delong; Zhang, Wanbin |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 5.478 ± 0.002 Å |
| b | 9.837 ± 0.002 Å |
| c | 25.781 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1389.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212362 (current) | 2018-12-05 | cif/ Adding structures of 1550331 via cif-deposit CGI script. |
1550331.cif |
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