Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516228
Preview
| Coordinates | 4516228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H20 N2 O5 S2 |
|---|---|
| Calculated formula | C18 H20 N2 O5 S2 |
| SMILES | c12ccccc1C(=O)N(C2=O)SSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC |
| Title of publication | Phthalimide-Carried Disulfur Transfer To Synthesize Unsymmetrical Disulfanes via Copper Catalysis |
| Authors of publication | Zou, Jiaoxia; Chen, Jinhong; Shi, Tao; Hou, Yongsheng; Cao, Fei; Wang, Yongqiang; Wang, Xiaodong; Jia, Zhong; Zhao, Quanyi; Wang, Zhen |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 11426 |
| a | 8.8085 ± 0.001 Å |
| b | 10.3259 ± 0.0012 Å |
| c | 22.243 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2023.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0541 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516228.cif |
| 227807 | 2019-11-15 | cif/ Adding structures of 4516228 via cif-deposit CGI script. |
4516228.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.