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Information card for entry 4035321
Preview
| Coordinates | 4035321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H20 O3 S2 |
|---|---|
| Calculated formula | C18 H20 O3 S2 |
| SMILES | S(=O)(=O)(c1ccccc1)C(SCCCC)C(=O)c1ccccc1 |
| Title of publication | Copper-Catalyzed Oxidative Trifunctionalization of Olefins: An Access to Functionalized β-Keto Thiosulfones. |
| Authors of publication | Huang, Shuai; Thirupathi, Nuligonda; Tung, Chen-Ho; Xu, Zhenghu |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 16 |
| Pages of publication | 9449 - 9455 |
| a | 13.75 ± 0.003 Å |
| b | 8.4604 ± 0.0017 Å |
| c | 15.96 ± 0.003 Å |
| α | 90° |
| β | 98.479 ± 0.002° |
| γ | 90° |
| Cell volume | 1836.3 ± 0.6 Å3 |
| Cell temperature | 571 ± 2 K |
| Ambient diffraction temperature | 571.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226785 (current) | 2019-11-11 | cif/ Adding structures of 4035321 via cif-deposit CGI script. |
4035321.cif |
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Users of the data should acknowledge the original authors of the
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