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Information card for entry 7229499
Preview
| Coordinates | 7229499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H18 N2 O4 S |
|---|---|
| Calculated formula | C23 H18 N2 O4 S |
| SMILES | S(=O)(=O)(c1c2c(nccc2)c(NC(=O)c2ccccc2)cc1)c1ccc(OC)cc1 |
| Title of publication | Cobalt(ii)-catalyzed remote C5-selective C–H sulfonylation of quinolines via insertion of sulfur dioxide |
| Authors of publication | Wang, Kai; Wang, Guodong; Duan, Guiyun; Xia, Chengcai |
| Journal of publication | RSC Advances |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 81 |
| Pages of publication | 51313 |
| a | 10.136 ± 0.003 Å |
| b | 10.173 ± 0.003 Å |
| c | 11.012 ± 0.003 Å |
| α | 104.003 ± 0.003° |
| β | 97.178 ± 0.003° |
| γ | 111.781 ± 0.003° |
| Cell volume | 993.6 ± 0.5 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0607 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1388 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229499.cif |
| 202597 | 2017-11-04 | cif/ Adding structures of 7229499 via cif-deposit CGI script. |
7229499.cif |
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Users of the data should acknowledge the original authors of the
structural data.