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Information card for entry 4032779
Preview
| Coordinates | 4032779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H19 F3 N2 O4 |
|---|---|
| Calculated formula | C16 H19 F3 N2 O4 |
| SMILES | FC(F)(F)[C@]1(NC(=O)C)N(Cc2ccccc2)C(=O)[C@H](OC)[C@H]1OC |
| Title of publication | Diastereoselective Ritter-like Reaction on Cyclic Trifluoromethylated N,O-Acetals Derived from l-Tartaric Acid. |
| Authors of publication | Ben Jamaa, Abdelkhalek; Grellepois, Fabienne |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 19 |
| Pages of publication | 10360 - 10375 |
| a | 8.9326 ± 0.0002 Å |
| b | 13.1164 ± 0.0003 Å |
| c | 14.6638 ± 0.0004 Å |
| α | 90 ± 0° |
| β | 93.0302 ± 0.0012° |
| γ | 90 ± 0° |
| Cell volume | 1715.66 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032779.cif |
| 255262 | 2020-08-12 | cif/4 Fixing Z values and formulae |
4032779.cif |
| 202688 | 2017-11-07 | cif/ Updating files of 4032778, 4032779, 4032780 Original log message: Adding full bibliography for 4032778--4032780.cif. |
4032779.cif |
| 200406 | 2017-09-10 | cif/ Adding structures of 4032778, 4032779, 4032780 via cif-deposit CGI script. |
4032779.cif |
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Users of the data should acknowledge the original authors of the
structural data.