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Information card for entry 7155590
Preview
| Coordinates | 7155590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H18 Cl N O5 S |
|---|---|
| Calculated formula | C21 H19 Cl N2 O4 S |
| SMILES | S(=O)(=O)(N(C(N1C(=O)C=CC1=O)C(=C)Cl)Cc1ccccc1)c1ccc(cc1)C |
| Title of publication | Regioselective 1,2-additon of allenamides with N-haloimides: synthesis of 2-halo allylic aminal derivatives |
| Authors of publication | Li, Honghe; Li, Xiao-Xiao; Zhao, Zhi-Gang; Yuan, Xiao; Sun, Chenyang |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 8.53511 ± 0.00016 Å |
| b | 13.4671 ± 0.0002 Å |
| c | 18.5695 ± 0.0003 Å |
| α | 90° |
| β | 103.033 ± 0.0018° |
| γ | 90° |
| Cell volume | 2079.46 ± 0.06 Å3 |
| Cell temperature | 293.3 ± 0.2 K |
| Ambient diffraction temperature | 293.3 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195618 (current) | 2017-04-20 | cif/ Adding structures of 7155590 via cif-deposit CGI script. |
7155590.cif |
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Users of the data should acknowledge the original authors of the
structural data.