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Information card for entry 1544991
Preview
| Coordinates | 1544991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 F3 O2 S2 |
|---|---|
| Calculated formula | C18 H17 F3 O2 S2 |
| SMILES | S(=O)(=O)([C@@H]1[C@@H](SC(F)(F)F)c2ccccc2CCC1)c1ccccc1.S(=O)(=O)([C@H]1[C@H](SC(F)(F)F)c2ccccc2CCC1)c1ccccc1 |
| Title of publication | Dual gold and photoredox catalysis: visible light-mediated intermolecular atom transfer thiosulfonylation of alkenes |
| Authors of publication | Li, Haoyu; Shan, Cuicui; Tung, Chen-Ho; Xu, Zhenghu |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 2610 |
| a | 11.2567 ± 0.0007 Å |
| b | 11.6409 ± 0.0007 Å |
| c | 27.0758 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3548 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1464 |
| Residual factor for significantly intense reflections | 0.0902 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.1446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544991.cif |
| 288155 | 2023-12-07 | cif/ Corrected the misspelt variants of the '_exptl_absorpt_process_details' data name in entries 1505873, 1544991, 4073643, 4305165, 7010138, 7010142, 7024176, 7114930, 7242338. |
1544991.cif |
| 194993 | 2017-04-05 | cif/ Updating files of 1544991, 1544992 Original log message: Adding full bibliography for 1544991--1544992.cif. |
1544991.cif |
| 189867 | 2017-01-05 | cif/ Adding structures of 1544991, 1544992 via cif-deposit CGI script. |
1544991.cif |
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