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Information card for entry 7108873
Preview
| Coordinates | 7108873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H22 N2 O4 |
|---|---|
| Calculated formula | C28 H22 N2 O4 |
| SMILES | c1(cccc2c1cccc2)C(=O)C(/Nc1ccccn1)=C(\C(=O)c1ccccc1)C(=O)OCC |
| Title of publication | Auto-tandem catalysis: synthesis of 4H-pyrido[1,2-a]pyrimidin-4-ones via copper-catalyzed aza-Michael addition-aerobic dehydrogenation-intramolecular amidation |
| Authors of publication | Yan Yang; Wen-Ming Shu; Shang-Bo Yu; Fan Ni; Meng Gao; An-Xin Wu |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 17 |
| Pages of publication | 1729 - 1731 |
| a | 8.7681 ± 0.0013 Å |
| b | 8.9732 ± 0.0014 Å |
| c | 16.456 ± 0.003 Å |
| α | 86.719 ± 0.002° |
| β | 88.205 ± 0.002° |
| γ | 64.921 ± 0.002° |
| Cell volume | 1170.7 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.18 |
| Weighted residual factors for all reflections included in the refinement | 0.1824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
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