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Information card for entry 4131942
Preview
| Coordinates | 4131942.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 Cl F3 N2 O |
|---|---|
| Calculated formula | C20 H22 Cl F3 N2 O |
| SMILES | Cl[C@H]([C@@H]1[C@@H]2C[C@H](N(CC2)C1)[C@H](O)c1c2c(ncc1)cccc2)CC(F)(F)F |
| Title of publication | Anodically Coupled Electrolysis for the Heterodifunctionalization of Alkenes. |
| Authors of publication | Ye, Ke-Yin; Pombar, Gisselle; Fu, Niankai; Sauer, Gregory S.; Keresztes, Ivan; Lin, Song |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 7 |
| Pages of publication | 2438 - 2441 |
| a | 8.998 ± 0.0002 Å |
| b | 11.5663 ± 0.0002 Å |
| c | 17.6674 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1838.71 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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 |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131942.cif |
| 242012 | 2019-11-25 | cif/ Adding structures of 4131942 via cif-deposit CGI script. |
4131942.cif |
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Users of the data should acknowledge the original authors of the
structural data.