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Information card for entry 7226578
Preview
| Coordinates | 7226578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H10 Br N3 O3 |
|---|---|
| Calculated formula | C16 H10 Br N3 O3 |
| SMILES | Brc1c2c(c(NC(=O)c3ccccc3)c(N(=O)=O)c1)nccc2 |
| Title of publication | Copper-catalyzed rapid C-H nitration of 8-aminoquinolines by using sodium nitrite as the nitro source under mild conditions |
| Authors of publication | Zhu, Xiaolei; Qiao, Li; Ye, Pingping; Ying, Beibei; Xu, Jun; Shen, Chao; Zhang, Peng-Fei |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 9.029 ± 0.003 Å |
| b | 9.545 ± 0.003 Å |
| c | 17.249 ± 0.005 Å |
| α | 90° |
| β | 98.859 ± 0.004° |
| γ | 90° |
| Cell volume | 1468.8 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0463 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186625 (current) | 2016-09-17 | cif/ Adding structures of 7226578 via cif-deposit CGI script. |
7226578.cif |
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