Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4515716
Preview
| Coordinates | 4515716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H11 F3 O2 S2 |
|---|---|
| Calculated formula | C15 H11 F3 O2 S2 |
| SMILES | S(=O)(=O)(c1ccccc1)/C=C(/SC(F)F)c1ccc(F)cc1 |
| Title of publication | Atom Transfer Radical Addition to Alkynes and Enynes: A Versatile Gold/Photoredox Approach to Thio-Functionalized Vinylsulfones |
| Authors of publication | Li, Haoyu; Cheng, Zengrui; Tung, Chen-Ho; Xu, Zhenghu |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 8237 |
| a | 11.7791 ± 0.0011 Å |
| b | 5.8649 ± 0.0005 Å |
| c | 21.894 ± 0.002 Å |
| α | 90° |
| β | 92.863 ± 0.001° |
| γ | 90° |
| Cell volume | 1510.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.5 |
| 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. |
4515716.cif |
| 225848 | 2019-11-10 | cif/ Adding structures of 4515716 via cif-deposit CGI script. |
4515716.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.