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Information card for entry 1547578
Preview
| Coordinates | 1547578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 O2 S |
|---|---|
| Calculated formula | C15 H12 O2 S |
| SMILES | S1(=O)(=O)c2ccccc2C2(c3c1cccc3)CC2 |
| Title of publication | Construction of Functionalized Annulated Sulfone via SO2/I Exchange of Cyclic Diaryliodonium Salts. |
| Authors of publication | Wang, Ming; Chen, Shihao; Jiang, Xuefeng |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4916 - 4919 |
| a | 11.6687 ± 0.0008 Å |
| b | 8.3221 ± 0.0005 Å |
| c | 12.6959 ± 0.0008 Å |
| α | 90° |
| β | 101.677 ± 0.002° |
| γ | 90° |
| Cell volume | 1207.36 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547578.cif |
| 201729 | 2017-10-05 | cif/ Adding structures of 1547578 via cif-deposit CGI script. |
1547578.cif |
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Users of the data should acknowledge the original authors of the
structural data.