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Information card for entry 1550582
Preview
| Coordinates | 1550582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H30 N2 O |
|---|---|
| Calculated formula | C23 H30 N2 O |
| SMILES | Oc1c(N[C@@](c2ccccc2)(C)C#N)cc(cc1C(C)(C)C)C(C)(C)C |
| Title of publication | Primary α-Tertiary Amine Synthesis via α-C‒H Functionalization |
| Authors of publication | Vasu, Dhananjayan; Fuentes de Arriba, Angel L.; Leitch, Jamie; de Gombert, Antoine; Dixon, Darren |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 9.8225 ± 0.0002 Å |
| b | 10.4555 ± 0.0002 Å |
| c | 19.967 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2050.59 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for all reflections | 0.0866 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0257 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213566 (current) | 2019-02-09 | cif/ Adding structures of 1550582 via cif-deposit CGI script. |
1550582.cif |
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Users of the data should acknowledge the original authors of the
structural data.