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Information card for entry 1577408
Preview
| Coordinates | 1577408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H9 N O3 |
|---|---|
| Calculated formula | C13 H9 N O3 |
| Title of publication | Trifluoromethylation of pyridines through skeletal rearrangement |
| Authors of publication | Wang, Haiwen; Bhaduri, Nilanjan; Greaney, Michael F. |
| Journal of publication | Chemical Science |
| Year of publication | 2026 |
| a | 6.0757 ± 0.0001 Å |
| b | 24.4204 ± 0.0005 Å |
| c | 7.3631 ± 0.0002 Å |
| α | 90° |
| β | 111.53 ± 0.003° |
| γ | 90° |
| Cell volume | 1016.24 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.0794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.