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Information card for entry 7158038
Preview
| Coordinates | 7158038.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H11 Br N2 O |
|---|---|
| Calculated formula | C18 H11 Br N2 O |
| SMILES | Brc1nc2c3n(cccc3)c(c2cc1)C(=O)c1ccccc1 |
| Title of publication | Rhodium(iii)-catalyzed switchable C-H acylmethylation and annulation of 2,2'-bipyridine derivatives with sulfoxonium ylides. |
| Authors of publication | Chen, Mengjia; Meng, Haifang; Yang, Fang; Wang, Yani; Chen, Chen; Zhu, Bolin |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 4268 - 4271 |
| a | 11.7732 ± 0.0005 Å |
| b | 7.7539 ± 0.0003 Å |
| c | 15.9751 ± 0.0007 Å |
| α | 90° |
| β | 104.728 ± 0.004° |
| γ | 90° |
| Cell volume | 1410.42 ± 0.11 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 | 0.0943 |
| Residual factor for significantly intense reflections | 0.0845 |
| Weighted residual factors for significantly intense reflections | 0.2077 |
| Weighted residual factors for all reflections included in the refinement | 0.2305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7158038.cif |
| 266162 | 2021-06-05 | cif/ Updating files of 7158037, 7158038, 7158039 Original log message: Adding full bibliography for 7158037--7158039.cif. |
7158038.cif |
| 264388 | 2021-04-22 | cif/ Adding structures of 7158037, 7158038, 7158039 via cif-deposit CGI script. |
7158038.cif |
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Users of the data should acknowledge the original authors of the
structural data.