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Information card for entry 7129319
Preview
| Coordinates | 7129319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H18 F3 N O2 |
|---|---|
| Calculated formula | C29 H18 F3 N O2 |
| SMILES | O=C([C@H]([C@@]1(NC(=O)c2c1cccc2)c1ccc(cc1)C(F)(F)F)c1ccccc1)c1ccccc1 |
| Title of publication | Enantioselective construction of a tetrasubstituted stereocenter in isoindolinones via an organocatalyzed reaction between ketones and 3-hydroxyisoindolinones |
| Authors of publication | Matišić, Mateja; Gredičak, Matija |
| Journal of publication | Chemical Communications |
| Year of publication | 2021 |
| a | 12.9864 ± 0.0002 Å |
| b | 12.9864 ± 0.0002 Å |
| c | 28.774 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4852.64 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1629 |
| Weighted residual factors for all reflections included in the refinement | 0.1775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270914 (current) | 2021-11-30 | cif/ Adding structures of 7129319 via cif-deposit CGI script. |
7129319.cif |
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Users of the data should acknowledge the original authors of the
structural data.