Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4517527
Preview
| Coordinates | 4517527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 F5 N2 |
|---|---|
| Calculated formula | C25 H19 F5 N2 |
| SMILES | Fc1ccc(N[C@@H](c2c3c(ccc2)cccc3)[C@@H](Nc2ccc(F)cc2)C(F)(F)F)cc1 |
| Title of publication | Enantioselective Synthesis of Fluoroalkyl-Substituted syn-Diamines by the Asymmetric gem-Difunctionalization of 2,2,2-Trifluorodiazoethane |
| Authors of publication | Li, Jiuling; Zhang, Dan; Chen, Jianghui; Ma, Chaoqun; Hu, Wenhao |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 4559 - 4565 |
| a | 8.43 ± 0.0001 Å |
| b | 11.6177 ± 0.0001 Å |
| c | 10.918 ± 0.0001 Å |
| α | 90° |
| β | 108.357 ± 0.001° |
| γ | 90° |
| Cell volume | 1014.87 ± 0.018 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 | 0.032 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517527.cif |
| 257057 | 2020-10-04 | cif/ Updating files of 4517527 Original log message: Adding full bibliography for 4517527.cif. |
4517527.cif |
| 249836 | 2020-03-31 | cif/ Adding structures of 4517527 via cif-deposit CGI script. |
4517527.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.