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Information card for entry 1519944
Preview
| Coordinates | 1519944.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H36 Cl2 F12 N2 O6 |
|---|---|
| Calculated formula | C35 H36 Cl2 F12 N2 O6 |
| SMILES | ClCCl.FC(F)(F)c1cc(NC(=O)[C@@H]2OCCCCCOC(=C)[C@@H](OCCCCCOC2=C)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F.ClCCl.FC(F)(F)c1cc(NC(=O)[C@H]2OCCCCCOC(=C)[C@H](OCCCCCOC2=C)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F |
| Title of publication | Remote stereoselective deconjugation of α,β-unsaturated esters by simple amidation reactions |
| Authors of publication | Vishe, Mahesh; Hrdina, Radim; Poblador-Bahamonde, Amalia I.; Besnard, Céline; Guénée, Laure; Bürgi, Thomas; Lacour, Jérôme |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 4923 |
| a | 29.3901 ± 0.0007 Å |
| b | 13.5696 ± 0.0004 Å |
| c | 21.1866 ± 0.0006 Å |
| α | 90° |
| β | 105.652 ± 0.003° |
| γ | 90° |
| Cell volume | 8136.1 ± 0.4 Å3 |
| Cell temperature | 180.1 ± 0.5 K |
| Ambient diffraction temperature | 180.1 ± 0.5 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0968 |
| Residual factor for significantly intense reflections | 0.0848 |
| Weighted residual factors for significantly intense reflections | 0.2596 |
| Weighted residual factors for all reflections included in the refinement | 0.2851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519944.cif |
| 153070 | 2015-08-08 | cif/ Updating files of 1519944, 1519945, 1519946, 1519947 Original log message: Adding full bibliography for 1519944--1519947.cif. |
1519944.cif |
| 137329 | 2015-05-26 | cif/ Adding structures of 1519944, 1519945, 1519946, 1519947 via cif-deposit CGI script. |
1519944.cif |
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Users of the data should acknowledge the original authors of the
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