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Information card for entry 7154979
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| Coordinates | 7154979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3 R ,4 R )-Methyl 1-oxo-3-phenyl-3-(trifluoromethyl)isochrom an-4-carboxylate |
|---|---|
| Formula | C18 H13 F3 O4 |
| Calculated formula | C18 H13 F3 O4 |
| SMILES | FC(F)(F)[C@]1(OC(=O)c2c(cccc2)[C@H]1C(=O)OC)c1ccccc1 |
| Title of publication | Catalytic formal cycloadditions between anhydrides and ketones: excellent enantio and diastereocontrol, controllable decarboxylation and the formation of adjacent quaternary stereocentres. |
| Authors of publication | Cornaggia, Claudio; Gundala, Sivaji; Manoni, Francesco; Gopalasetty, Nagaraju; Connon, Stephen J. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 3040 - 3046 |
| a | 9.0807 ± 0.0003 Å |
| b | 9.0807 ± 0.0003 Å |
| c | 33.7042 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2406.87 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 169 |
| Hermann-Mauguin space group symbol | P 61 |
| Hall space group symbol | P 61 |
| Residual factor for all reflections | 0.0228 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.463 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154979.cif |
| 181789 | 2016-04-05 | cif/ Updating files of 7154979, 7154980, 7154981 Original log message: Adding full bibliography for 7154979--7154981.cif. |
7154979.cif |
| 176742 | 2016-02-19 | cif/ Adding structures of 7154979, 7154980, 7154981 via cif-deposit CGI script. |
7154979.cif |
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Users of the data should acknowledge the original authors of the
structural data.