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Information card for entry 4031910
Preview
| Coordinates | 4031910.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 N2 O3 S |
|---|---|
| Calculated formula | C18 H16 N2 O3 S |
| SMILES | S(=O)(=O)(c1c2cccnc2c(NC(=O)CC)cc1)c1ccccc1 |
| Title of publication | Copper-Catalyzed Regioselective C-H Sulfonylation of 8-Aminoquinolines. |
| Authors of publication | Wei, Jun; Jiang, Jingxing; Xiao, Xinsheng; Lin, Dongen; Deng, Yuanfu; Ke, Zhuofeng; Jiang, Huanfeng; Zeng, Wei |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 3 |
| Pages of publication | 946 - 955 |
| a | 7.5963 ± 0.0002 Å |
| b | 18.1171 ± 0.0006 Å |
| c | 11.602 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1596.7 ± 0.08 Å3 |
| Cell temperature | 571 ± 2 K |
| Ambient diffraction temperature | 571 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177247 (current) | 2016-03-04 | cif/ Adding structures of 4031910 via cif-deposit CGI script. |
4031910.cif |
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Users of the data should acknowledge the original authors of the
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