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Information card for entry 1558532
Preview
| Coordinates | 1558532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 O3 S |
|---|---|
| Calculated formula | C22 H20 O3 S |
| SMILES | S(=O)(=O)(CC(c1ccccc1)C(=O)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Reductive radical-initiated 1,2-C migration assisted by azidyl group |
| Authors of publication | Zhang, Xueying; Zhang, Zhansong; Song, Jin-Na; Wang, Zikun |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 19.855 ± 0.003 Å |
| b | 5.7928 ± 0.0007 Å |
| c | 16.427 ± 0.002 Å |
| α | 90° |
| β | 105.359 ± 0.013° |
| γ | 90° |
| Cell volume | 1821.9 ± 0.4 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558532.cif |
| 254098 | 2020-07-08 | cif/ Adding structures of 1558532, 1558533 via cif-deposit CGI script. |
1558532.cif |
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Users of the data should acknowledge the original authors of the
structural data.