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Information card for entry 7158349
Preview
| Coordinates | 7158349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Benzyl 2-hydroxy-8,10-dimethoxy-5H-chromeno[3,4-b]pyridine-3-carboxylate |
|---|---|
| Formula | C22 H19 N O6 |
| Calculated formula | C22 H19 N O6 |
| SMILES | O(Cc1ccccc1)C(=O)c1nc2c(cc1O)c1c(OC2)cc(OC)cc1OC |
| Title of publication | Synthesis of 5<i>H</i>-chromeno[3,4-<i>b</i>]pyridines <i>via</i> DABCO-catalyzed [3 + 3] annulation of 3-nitro-2<i>H</i>-chromenes and allenoates. |
| Authors of publication | Soares, Maria I. L.; Gomes, Clara S. B.; Oliveira, M Conceição; Marçalo, Joaquim; Pinho E Melo, Teresa M V D |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 44 |
| Pages of publication | 9711 - 9722 |
| a | 8.708 ± 0.002 Å |
| b | 13.624 ± 0.004 Å |
| c | 17.004 ± 0.005 Å |
| α | 66.753 ± 0.006° |
| β | 79.781 ± 0.007° |
| γ | 88.762 ± 0.007° |
| Cell volume | 1821.5 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1917 |
| Residual factor for significantly intense reflections | 0.0946 |
| Weighted residual factors for significantly intense reflections | 0.1675 |
| Weighted residual factors for all reflections included in the refinement | 0.1941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271212 (current) | 2021-12-07 | cif/ Updating files of 7158348, 7158349 Original log message: Adding full bibliography for 7158348--7158349.cif. |
7158349.cif |
| 270140 | 2021-10-29 | cif/ Adding structures of 7158348, 7158349 via cif-deposit CGI script. |
7158349.cif |
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Users of the data should acknowledge the original authors of the
structural data.