Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1567559
Preview
| Coordinates | 1567559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H11 F3 N2 |
|---|---|
| Calculated formula | C18 H11 F3 N2 |
| SMILES | FC(F)(F)Cc1ccnc2c1ccc(c2)c1ccc(cc1)C#N |
| 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 | 11.3732 ± 0.0004 Å |
| b | 7.0194 ± 0.0003 Å |
| c | 17.8991 ± 0.0006 Å |
| α | 90° |
| β | 100.777 ± 0.001° |
| γ | 90° |
| Cell volume | 1403.74 ± 0.09 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 4 |
| 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
1567559.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.