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Information card for entry 1554572
Preview
| Coordinates | 1554572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H15 N O2 S |
|---|---|
| Calculated formula | C19 H15 N O2 S |
| SMILES | S1(=O)(=O)N[C@@H](c2c(c3c1cccc3)cccc2)c1ccccc1 |
| Title of publication | Synthesis of chiral seven-membered cyclic sulfonamides through palladium-catalyzed arylation of cyclic imines |
| Authors of publication | Zhao, Zi-Biao; Shi, Lei; Meng, Fan-Jie; Li, Yaming; Zhou, Yong-Gui |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 1572 |
| a | 8.0275 ± 0.0015 Å |
| b | 8.0254 ± 0.0017 Å |
| c | 12.699 ± 0.003 Å |
| α | 90° |
| β | 101.787 ± 0.007° |
| γ | 90° |
| Cell volume | 800.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0292 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
1554572.cif |
| 237358 | 2019-11-24 | cif/ Adding structures of 1554572 via cif-deposit CGI script. |
1554572.cif |
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Users of the data should acknowledge the original authors of the
structural data.