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Information card for entry 4033885
Preview
| Coordinates | 4033885.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 O2 S |
|---|---|
| Calculated formula | C18 H14 O2 S |
| SMILES | S(=O)(=O)(c1ccc2ccccc2c1)/C=C/c1ccccc1 |
| Title of publication | Aerobic Copper-Catalyzed Synthesis of (<i>E</i>)-Vinyl Sulfones by Direct C-S Bond Oxidative Coupling. |
| Authors of publication | Liang, Xiao; Xiong, Mingteng; Zhu, Heping; Shen, Kexin; Pan, Yuanjiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 17 |
| Pages of publication | 11210 - 11218 |
| a | 5.8825 ± 0.0007 Å |
| b | 7.6219 ± 0.001 Å |
| c | 31.585 ± 0.004 Å |
| α | 90° |
| β | 92.41 ± 0.005° |
| γ | 90° |
| Cell volume | 1414.9 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| 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 | 0.0781 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.193 |
| Weighted residual factors for all reflections included in the refinement | 0.1966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.219 |
| 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. |
4033885.cif |
| 222458 | 2019-11-04 | cif/ Adding structures of 4033885 via cif-deposit CGI script. |
4033885.cif |
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Users of the data should acknowledge the original authors of the
structural data.