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Information card for entry 1558533
Preview
| Coordinates | 1558533.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 O3 S |
|---|---|
| Calculated formula | C20 H22 O3 S |
| SMILES | S(=O)(=O)(CC1C(=O)c2c(CCCC1)cccc2)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 | 9.2575 ± 0.0007 Å |
| b | 9.6845 ± 0.0007 Å |
| c | 10.1145 ± 0.0008 Å |
| α | 79.903 ± 0.006° |
| β | 84.497 ± 0.007° |
| γ | 80.659 ± 0.006° |
| Cell volume | 878.8 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0731 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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. |
1558533.cif |
| 254098 | 2020-07-08 | cif/ Adding structures of 1558532, 1558533 via cif-deposit CGI script. |
1558533.cif |
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Users of the data should acknowledge the original authors of the
structural data.