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Information card for entry 1564326
Preview
| Coordinates | 1564326.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H17 F3 O3 S |
|---|---|
| Calculated formula | C14 H17 F3 O3 S |
| SMILES | S(=O)(=O)(OC)/C(=C(/c1ccccc1)C(F)(F)F)C(C)(C)C |
| Title of publication | Radical-Mediated Vicinal Addition of Alkoxysulfonyl/Fluorosulfonyl and Trifluoromethyl Groups to Aryl Alkyl Alkynes |
| Authors of publication | Dong, Xinrui; Jiang, Wenhua; Hua, Dexiang; Wang, Xiaohui; Xu, Liang; Wu, Xiaoxing |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 6.8048 ± 0.0003 Å |
| b | 12.4774 ± 0.0005 Å |
| c | 17.3856 ± 0.0006 Å |
| α | 90° |
| β | 93.185 ± 0.003° |
| γ | 90° |
| Cell volume | 1473.87 ± 0.1 Å3 |
| Cell temperature | 170 ± 0.1 K |
| Ambient diffraction temperature | 170 ± 0.1 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 | 0.0401 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267949 (current) | 2021-08-05 | cif/ Adding structures of 1564325, 1564326, 1564327, 1564328 via cif-deposit CGI script. |
1564326.cif |
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Users of the data should acknowledge the original authors of the
structural data.