Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545927
Preview
| Coordinates | 1545927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 F3 N |
|---|---|
| Calculated formula | C18 H14 F3 N |
| SMILES | FC(F)(F)/C(=C(c1ccccc1)/c1ccc(cc1)C)CC#N |
| Title of publication | Copper-Catalyzed Cascade Transformation of Homopropargyl Azides into Trifluoromethylated Nitriles via C-C Cleavage. |
| Authors of publication | Chen, Shuang; Li, Deng-Yuan; Jiang, Liang-Liang; Liu, Kai; Liu, Pei-Nian |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 8 |
| Pages of publication | 2014 - 2017 |
| a | 5.9879 ± 0.0008 Å |
| b | 12.983 ± 0.0017 Å |
| c | 18.904 ± 0.003 Å |
| α | 90° |
| β | 90.542 ± 0.002° |
| γ | 90° |
| Cell volume | 1469.5 ± 0.4 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 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 | 0.0466 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545927.cif |
| 196061 | 2017-05-05 | cif/ Adding structures of 1545927 via cif-deposit CGI script. |
1545927.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.