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Information card for entry 4037677
Preview
| Coordinates | 4037677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H20 O4 S2 |
|---|---|
| Calculated formula | C18 H20 O4 S2 |
| SMILES | c1(ccc(cc1)C)S(=O)(=O)C(C(=O)c1ccc(cc1)OC)CSC |
| Title of publication | Acid-Controlled Access to β-Sulfenyl Ketones and ,β-Disulfonyl Ketones by Pummerer Reaction of β-Keto Sulfones and Sulfoxides. |
| Authors of publication | Fan, Jian; Zhao, Yiming; Zhang, Jitan; Xie, Meihua; Zhang, Yuzhong |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 5.685 ± 0.0004 Å |
| b | 15.5496 ± 0.0013 Å |
| c | 20.7033 ± 0.0015 Å |
| α | 90° |
| β | 91.102 ± 0.001° |
| γ | 90° |
| Cell volume | 1829.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0673 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1613 |
| Weighted residual factors for all reflections included in the refinement | 0.1709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
4037677.cif |
| 245222 | 2019-12-17 | cif/ Adding structures of 4037677 via cif-deposit CGI script. |
4037677.cif |
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Users of the data should acknowledge the original authors of the
structural data.