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Information card for entry 7159222
Preview
| Coordinates | 7159222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H19 N O3 |
|---|---|
| Calculated formula | C17 H19 N O3 |
| SMILES | C1(=O)CCC[C@H]2C[C@H](Oc3c4ccccc4n1c23)OCC.C1(=O)CCC[C@@H]2C[C@@H](Oc3c4ccccc4n1c23)OCC |
| Title of publication | Synthesis of azepane-fused pyrano[3,2-<i>b</i>]indoles by Lewis acid-catalysed oxa Diels-Alder reactions. |
| Authors of publication | Banda, Saikumar; Villinger, Alexander; Brasholz, Malte |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2023 |
| Journal volume | 21 |
| Journal issue | 21 |
| Pages of publication | 4379 - 4381 |
| a | 19.5971 ± 0.0013 Å |
| b | 7.6234 ± 0.0005 Å |
| c | 19.6148 ± 0.0013 Å |
| α | 90° |
| β | 100.404 ± 0.002° |
| γ | 90° |
| Cell volume | 2882.2 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1469 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284335 (current) | 2023-06-05 | cif/ Updating files of 7159222 Original log message: Adding full bibliography for 7159222.cif. |
7159222.cif |
| 281280 | 2023-03-03 | cif/ Adding structures of 7159222 via cif-deposit CGI script. |
7159222.cif |
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Users of the data should acknowledge the original authors of the
structural data.