Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4130569
Preview
| Coordinates | 4130569.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 N2 O6 S |
|---|---|
| Calculated formula | C23 H22 N2 O6 S |
| SMILES | S(=O)(=O)(N[C@H](C)c1c(cccc1c1ccc(cc1)C(=O)OC)C)c1ccc(N(=O)=O)cc1 |
| Title of publication | Kinetic Resolution of Benzylamines via Palladium(II)-Catalyzed C-H Cross-Coupling. |
| Authors of publication | Xiao, Kai-Jiong; Chu, Ling; Chen, Gang; Yu, Jin-Quan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 24 |
| Pages of publication | 7796 - 7800 |
| a | 6.2719 ± 0.0002 Å |
| b | 9.7785 ± 0.0003 Å |
| c | 10.0673 ± 0.0004 Å |
| α | 115.426 ± 0.001° |
| β | 93.829 ± 0.001° |
| γ | 100.896 ± 0.001° |
| Cell volume | 539.9 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130569.cif |
| 240973 | 2019-11-25 | cif/ Adding structures of 4130569 via cif-deposit CGI script. |
4130569.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.