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Information card for entry 1567560
Preview
| Coordinates | 1567560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H5 F3 N2 O2 S |
|---|---|
| Calculated formula | C8 H5 F3 N2 O2 S |
| SMILES | S(=O)(=O)(N1C=CC(C=C1)=CC#N)C(F)(F)F |
| Title of publication | A photoinduced transient activating strategy for late-stage chemoselective C(sp3)–H trifluoromethylation of azines |
| Authors of publication | Huang, Mengjun; Ma, Jiawei; Zou, Zhenlei; Li, Heyin; Liu, Jiyang; Kong, Lingyu; Pan, Yi; Zhang, Weigang; Liang, Yong; Wang, Yi |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 10.81 ± 0.002 Å |
| b | 5.693 ± 0.002 Å |
| c | 16.013 ± 0.003 Å |
| α | 90 ± 0.03° |
| β | 93.45 ± 0.03° |
| γ | 90 ± 0.03° |
| Cell volume | 983.7 ± 0.4 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277562 (current) | 2022-09-02 | cif/ Adding structures of 1567559, 1567560, 1567561 via cif-deposit CGI script. |
1567560.cif |
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Users of the data should acknowledge the original authors of the
structural data.