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Information card for entry 1542997
Preview
| Coordinates | 1542997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 F3 N2 O3 |
|---|---|
| Calculated formula | C21 H17 F3 N2 O3 |
| SMILES | c1c(c2ccccc2n1c1c2CC3(CCC3)Oc2nc(c1)C(F)(F)F)C(=O)OC |
| Title of publication | Inverse Electron-Demand [4 + 2]-Cycloadditions of Ynamides: Access to Novel Pyridine Scaffolds. |
| Authors of publication | Duret, Guillaume; Quinlan, Robert; Martin, Rainer E.; Bisseret, Philippe; Neuburger, Markus; Gandon, Vincent; Blanchard, Nicolas |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 7 |
| Pages of publication | 1610 - 1613 |
| a | 11.2431 ± 0.0009 Å |
| b | 11.648 ± 0.0009 Å |
| c | 28.604 ± 0.003 Å |
| α | 90° |
| β | 92.21 ± 0.007° |
| γ | 90° |
| Cell volume | 3743.2 ± 0.6 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1238 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for all reflections | 0.1608 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0021 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542997.cif |
| 181387 | 2016-04-04 | cif/ Adding structures of 1542997 via cif-deposit CGI script. |
1542997.cif |
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Users of the data should acknowledge the original authors of the
structural data.