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Information card for entry 1553122
Preview
| Coordinates | 1553122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 F3 N |
|---|---|
| Calculated formula | C19 H20 F3 N |
| SMILES | N1[C@H](C)CC[C@@H]([C@@H]1c1ccc(cc1)c1ccccc1)C(F)(F)F |
| Title of publication | Enantioselective synthesis of trifluoromethyl substituted piperidines with multiple stereogenic centers via hydrogenation of pyridinium hydrochlorides |
| Authors of publication | Chen, Mu-Wang; Ye, Zhi-Shi; Chen, Zhang-Pei; Wu, Bo; Zhou, Yong-Gui |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | 586 |
| a | 10.4422 ± 0.0003 Å |
| b | 33.2582 ± 0.001 Å |
| c | 10.4466 ± 0.0003 Å |
| α | 90° |
| β | 114.77 ± 0.002° |
| γ | 90° |
| Cell volume | 3294.2 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1075 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.2153 |
| Weighted residual factors for all reflections included in the refinement | 0.2857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
1553122.cif |
| 233615 | 2019-11-23 | cif/ Adding structures of 1553122 via cif-deposit CGI script. |
1553122.cif |
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Users of the data should acknowledge the original authors of the
structural data.