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Information card for entry 1542612
Preview
| Coordinates | 1542612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H3 Br2 I O2 |
|---|---|
| Calculated formula | C10 H3 Br2 I O2 |
| SMILES | Ic1c2c(C(=O)C(=C(Br)C2=O)Br)ccc1 |
| Title of publication | Overcoming naphthoquinone deactivation: rhodium-catalyzed C-5 selective C‒H iodination as a gateway to functionalized derivatives |
| Authors of publication | Jardim, Guilherme A. M.; da Silva Júnior, Eufrânio N.; Bower, John F. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 3780 |
| a | 7.1805 ± 0.0002 Å |
| b | 8.2069 ± 0.0003 Å |
| c | 10.2503 ± 0.0003 Å |
| α | 67.006 ± 0.002° |
| β | 88.761 ± 0.002° |
| γ | 69.374 ± 0.002° |
| Cell volume | 515.67 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0277 |
| Residual factor for significantly intense reflections | 0.0212 |
| Weighted residual factors for significantly intense reflections | 0.0489 |
| Weighted residual factors for all reflections included in the refinement | 0.051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185145 (current) | 2016-08-07 | cif/ Updating files of 1542604, 1542605, 1542606, 1542607, 1542608, 1542609, 1542610, 1542611, 1542612, 1542613, 1542614, 1542615 Original log message: Adding full bibliography for 1542604--1542615.cif. |
1542612.cif |
| 177162 | 2016-03-03 | cif/ Adding structures of 1542604, 1542605, 1542606, 1542607, 1542608, 1542609, 1542610, 1542611, 1542612, 1542613, 1542614, 1542615 via cif-deposit CGI script. |
1542612.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.