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Information card for entry 1554571
Preview
| Coordinates | 1554571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 N2 O2 S |
|---|---|
| Calculated formula | C12 H12 N2 O2 S |
| SMILES | S(=O)(=O)(Nc1ccccc1)c1c(N)cccc1 |
| Title of publication | Chemoselective N-arylation of aminobenzene sulfonamides via copper catalysed Chan–Evans–Lam reactions |
| Authors of publication | Zu, Weisai; Liu, Shuai; Jia, Xin; Xu, Liang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 1356 |
| a | 8.968 ± 0.0015 Å |
| b | 9.084 ± 0.0016 Å |
| c | 14.804 ± 0.002 Å |
| α | 90° |
| β | 105.357 ± 0.004° |
| γ | 90° |
| Cell volume | 1163 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
1554571.cif |
| 237357 | 2019-11-24 | cif/ Adding structures of 1554571 via cif-deposit CGI script. |
1554571.cif |
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Users of the data should acknowledge the original authors of the
structural data.