Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553807
Preview
| Coordinates | 1553807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H23 N O5 S |
|---|---|
| Calculated formula | C21 H23 N O5 S |
| SMILES | S1(=O)(=O)N([C@](c2ccccc12)([C@@H](C)C(=O)c1ccccc1)C(=O)OCC)CC |
| 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 | 8.2203 ± 0.0005 Å |
| b | 9.1263 ± 0.0005 Å |
| c | 13.0906 ± 0.0007 Å |
| α | 90° |
| β | 102.302 ± 0.006° |
| γ | 90° |
| Cell volume | 959.52 ± 0.1 Å3 |
| Cell temperature | 106.3 K |
| Ambient diffraction temperature | 106.3 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0372 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1553807.cif |
| 236054 | 2019-11-24 | cif/ Adding structures of 1553806, 1553807 via cif-deposit CGI script. |
1553807.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.