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Information card for entry 7120841
Preview
| Coordinates | 7120841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H18 Br2 N4 O3 S |
|---|---|
| Calculated formula | C28 H18 Br2 N4 O3 S |
| SMILES | Brc1ccc(/N=N/c2ccc(NC(=O)c3c(S(=O)(=O)c4ccc(Br)cc4)cccc3)c3ncccc23)cc1 |
| Title of publication | Palladium-catalyzed direct sulfonylation of C-H bonds with the insertion of sulfur dioxide |
| Authors of publication | Xia, Hongguang; An, Yuanyuan; Zeng, Xincheng; Wu, Jie |
| Journal of publication | Chemical Communications |
| Year of publication | 2017 |
| a | 9.854 ± 0.003 Å |
| b | 13.77 ± 0.004 Å |
| c | 18.821 ± 0.006 Å |
| α | 90° |
| β | 90.928 ± 0.006° |
| γ | 90° |
| Cell volume | 2553.5 ± 1.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1317 |
| Residual factor for significantly intense reflections | 0.0785 |
| Weighted residual factors for significantly intense reflections | 0.2129 |
| Weighted residual factors for all reflections included in the refinement | 0.2532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202506 (current) | 2017-11-02 | cif/ Adding structures of 7120841 via cif-deposit CGI script. |
7120841.cif |
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