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Information card for entry 4128779
Preview
| Coordinates | 4128779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H17 F2 N O2 S |
|---|---|
| Calculated formula | C20 H17 F2 N O2 S |
| SMILES | S(=O)(=O)(N1CCC[C@@H]1c1c(F)ccc(F)c1)c1ccc2ccccc2c1 |
| Title of publication | Enantioselective Imine Reduction Catalyzed by Phosphenium Ions. |
| Authors of publication | Lundrigan, Travis; Welsh, Erin N.; Hynes, Toren; Tien, Chieh-Hung; Adams, Matt R.; Roy, Kayelani R.; Robertson, Katherine N.; Speed, Alexander W. H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 36 |
| Pages of publication | 14083 - 14088 |
| a | 6.4655 ± 0.001 Å |
| b | 11.5138 ± 0.0018 Å |
| c | 23.247 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1730.6 ± 0.5 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128779.cif |
| 221843 | 2019-11-03 | cif/ Adding structures of 4128779 via cif-deposit CGI script. |
4128779.cif |
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Users of the data should acknowledge the original authors of the
structural data.