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Information card for entry 1554577
Preview
| Coordinates | 1554577.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H9 F3 N2 |
|---|---|
| Calculated formula | C9 H9 F3 N2 |
| SMILES | c12ccccc1N[C@H](CN2)C(F)(F)F |
| Title of publication | Enantioselective synthesis of trifluoromethylated dihydroquinoxalinones via palladium-catalyzed hydrogenation |
| Authors of publication | Chen, Mu-Wang; Deng, Zhihong; Yang, Qin; Huang, Jian; Peng, Yiyuan |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 746 |
| a | 5.799 ± 0.003 Å |
| b | 7.486 ± 0.004 Å |
| c | 10.479 ± 0.006 Å |
| α | 90° |
| β | 104.17 ± 0.04° |
| γ | 90° |
| Cell volume | 441.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.2357 |
| Residual factor for significantly intense reflections | 0.0964 |
| Weighted residual factors for significantly intense reflections | 0.2635 |
| Weighted residual factors for all reflections included in the refinement | 0.3757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.398 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554577.cif |
| 237366 | 2019-11-24 | cif/ Adding structures of 1554577 via cif-deposit CGI script. |
1554577.cif |
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Users of the data should acknowledge the original authors of the
structural data.