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Information card for entry 4515717
Preview
| Coordinates | 4515717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 F4 O3 S2 |
|---|---|
| Calculated formula | C21 H20 F4 O3 S2 |
| SMILES | c1(ccc(cc1)C1=C(COCC1C(C)(C)SC(F)(F)F)S(=O)(=O)c1ccccc1)F |
| 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 | 10.219 ± 0.007 Å |
| b | 20.254 ± 0.012 Å |
| c | 10.852 ± 0.007 Å |
| α | 90° |
| β | 107.747 ± 0.006° |
| γ | 90° |
| Cell volume | 2139 ± 2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1118 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4515717.cif |
| 225849 | 2019-11-10 | cif/ Adding structures of 4515717 via cif-deposit CGI script. |
4515717.cif |
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Users of the data should acknowledge the original authors of the
structural data.