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Information card for entry 1554949
Preview
| Coordinates | 1554949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H23 F2 N O3 S |
|---|---|
| Calculated formula | C25 H23 F2 N O3 S |
| SMILES | S(=O)(=O)(N1[C@](c2ccccc2)(C(F)(F)[C@](O)(C1=C)c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@](c2ccccc2)(C(F)(F)[C@@](O)(C1=C)c1ccccc1)C)c1ccc(cc1)C |
| Title of publication | A Sc(OTf)3 catalyzed Mukaiyama–Mannich reaction of difluoroenoxysilanes with unactivated ketimines |
| Authors of publication | Hu, Xiao-Si; Ding, Pei-Gang; Yu, Jin-Sheng; Zhou, Jian |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2500 |
| a | 8.0332 ± 0.0002 Å |
| b | 8.5272 ± 0.0002 Å |
| c | 16.9075 ± 0.0004 Å |
| α | 99.329 ± 0.002° |
| β | 99.436 ± 0.002° |
| γ | 101.204 ± 0.002° |
| Cell volume | 1097.99 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| 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 |
|---|---|---|---|
| 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. |
1554949.cif |
| 238233 | 2019-11-24 | cif/ Adding structures of 1554949 via cif-deposit CGI script. |
1554949.cif |
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Users of the data should acknowledge the original authors of the
structural data.