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Information card for entry 1554582
Preview
| Coordinates | 1554582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H14 F3 N O4 S |
|---|---|
| Calculated formula | C16 H14 F3 N O4 S |
| SMILES | S1(=O)(=O)N2[C@@H]3[C@](O[C@@]2(c2c1ccc(c2)C)C(F)(F)F)(C=CC(=O)C3)C |
| Title of publication | Asymmetric synthesis of fluoroalkylated N,O-ketals via an organocatalytic dehydration/aminalization/aza-Michael desymmetrization |
| Authors of publication | Gui, Yang; Liang, Xinping; Li, Yanan; Li, Kuiliang; Zha, Zhenggen; Wang, Zhiyong |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 942 |
| a | 7.9193 ± 0.0001 Å |
| b | 15.3744 ± 0.0002 Å |
| c | 16.4929 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2008.08 ± 0.04 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
1554582.cif |
| 237374 | 2019-11-24 | cif/ Adding structures of 1554582 via cif-deposit CGI script. |
1554582.cif |
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Users of the data should acknowledge the original authors of the
structural data.