Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032677
Preview
| Coordinates | 4032677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H20 Br N O6 S |
|---|---|
| Calculated formula | C22 H20 Br N O6 S |
| SMILES | N12[C@@H](C[C@H]([C@@H]1c1cc(ccc1OS2(=O)=O)Br)/C=C/C(=O)OC)CC(=O)c1ccccc1 |
| Title of publication | Organocatalytic Asymmetric Mannich/Aza-Michael Cascade Reaction of δ-Formyl-α,β-unsaturated Ketones with Cyclic N-Sulfimines: Enantioselective Synthesis of Benzosulfamidate-Fused Pyrrolidines. |
| Authors of publication | Kim, Hanna; Kim, Yerin; Kim, Sung-Gon |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| a | 11.4848 ± 0.0005 Å |
| b | 11.4848 ± 0.0005 Å |
| c | 28.4095 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3245.2 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0554 |
| Weighted residual factors for all reflections included in the refinement | 0.0616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199347 (current) | 2017-07-27 | cif/ Adding structures of 4032677 via cif-deposit CGI script. |
4032677.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.