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Information card for entry 4034800
Preview
| Coordinates | 4034800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 F3 O S |
|---|---|
| Calculated formula | C22 H19 F3 O S |
| SMILES | S(C(Cc1ccc(OC)cc1)c1ccc(cc1)c1ccccc1)C(F)(F)F |
| Title of publication | Oxidative Radical Intermolecular Trifluoromethylthioarylation of Styrenes by Arenediazonium Salts and Copper(I) Trifluoromethylthiolate. |
| Authors of publication | Xiao, Zhiwei; Liu, Yongan; Zheng, Liping; Liu, Chao; Guo, Yong; Chen, Qing-Yun |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 10 |
| Pages of publication | 5836 - 5843 |
| a | 14.852 ± 0.009 Å |
| b | 5.609 ± 0.003 Å |
| c | 23.749 ± 0.014 Å |
| α | 90° |
| β | 95.694 ± 0.009° |
| γ | 90° |
| Cell volume | 1969 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2759 |
| Residual factor for significantly intense reflections | 0.136 |
| Weighted residual factors for significantly intense reflections | 0.3528 |
| Weighted residual factors for all reflections included in the refinement | 0.4104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034800.cif |
| 226320 | 2019-11-11 | cif/ Adding structures of 4034800 via cif-deposit CGI script. |
4034800.cif |
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Users of the data should acknowledge the original authors of the
structural data.