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Information card for entry 1564325
Preview
| Coordinates | 1564325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 F3 O4 S |
|---|---|
| Calculated formula | C12 H13 F3 O4 S |
| SMILES | S(=O)(=O)(OC)/C(=C(\c1ccc(OC)cc1)C(F)(F)F)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 | 10.086 ± 0.002 Å |
| b | 5.508 ± 0.002 Å |
| c | 12.766 ± 0.003 Å |
| α | 90° |
| β | 108.14 ± 0.03° |
| γ | 90° |
| Cell volume | 674 ± 0.3 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1507 |
| Weighted residual factors for all reflections included in the refinement | 0.1614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
1564325.cif |
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Users of the data should acknowledge the original authors of the
structural data.