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Information card for entry 1545899
Preview
| Coordinates | 1545899.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 N2 |
|---|---|
| Calculated formula | C20 H24 N2 |
| SMILES | N#CC([C@@H]([C@@H]1CCCC(=C1)C(C)(C)C)c1ccccc1)C#N.N#CC([C@H]([C@H]1CCCC(=C1)C(C)(C)C)c1ccccc1)C#N |
| Title of publication | Metal-free direct alkylation of unfunctionalized allylic/benzylic sp3 CH bonds via photoredox induced radical cation deprotonation |
| Authors of publication | Zhou, Rong; Liu, Haiwang; Tao, Hairong; Yu, Xingjian; Wu, Jie |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 16.6451 ± 0.0018 Å |
| b | 5.8536 ± 0.0006 Å |
| c | 19.416 ± 0.002 Å |
| α | 90° |
| β | 113.818 ± 0.005° |
| γ | 90° |
| Cell volume | 1730.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1297 |
| Residual factor for significantly intense reflections | 0.0794 |
| Weighted residual factors for significantly intense reflections | 0.1965 |
| Weighted residual factors for all reflections included in the refinement | 0.2432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195860 (current) | 2017-04-29 | cif/ Adding structures of 1545899 via cif-deposit CGI script. |
1545899.cif |
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