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Information card for entry 1553806
Preview
| Coordinates | 1553806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 N O5 S |
|---|---|
| Calculated formula | C22 H19 N O5 S |
| SMILES | S1(=O)(=O)c2c3ccccc3ccc2[C@](C(=O)OCC)(CC(=O)c2ccccc2)N1 |
| Title of publication | Ni(ii)-Catalyzed enantioselective Mukaiyama–Mannich reaction between silyl enol ethers and cyclic N-sulfonyl α-ketiminoesters |
| Authors of publication | Xie, Lei; Ma, Hongli; Li, Jiaqi; Yu, Yuan; Qin, Zhaohai; Fu, Bin |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 9 |
| Pages of publication | 1858 |
| a | 8.8173 ± 0.0004 Å |
| b | 14.3926 ± 0.0007 Å |
| c | 15.3659 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1949.99 ± 0.16 Å3 |
| Cell temperature | 105.8 K |
| Ambient diffraction temperature | 105.8 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 | 0.0275 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0686 |
| Weighted residual factors for all reflections included in the refinement | 0.0689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553806.cif |
| 236054 | 2019-11-24 | cif/ Adding structures of 1553806, 1553807 via cif-deposit CGI script. |
1553806.cif |
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Users of the data should acknowledge the original authors of the
structural data.