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Information card for entry 2243674
Preview
| Coordinates | 2243674.cif |
|---|---|
| Structure factors | 2243674.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 5-methyl-3-[11-(pyridin-2-yl)-6,11-dihydro-6,11-epoxydibenzo[<i>b</i>,<i>e</i>]oxepin-6-yl]isoxazole-4-carboxylate |
|---|---|
| Formula | C26 H20 N2 O5 |
| Calculated formula | C26 H20 N2 O5 |
| SMILES | O1[C@]2(c3c(O[C@@]1(c1c2cccc1)c1noc(c1C(=O)OCC)C)cccc3)c1ncccc1.O1[C@@]2(c3c(O[C@]1(c1c2cccc1)c1noc(c1C(=O)OCC)C)cccc3)c1ncccc1 |
| Title of publication | Ethyl 5-methyl-3-[11-(pyridin-2-yl)-6,11-dihydro-6,11-epoxydibenzo[<i>b</i>,<i>e</i>]oxepin-6-yl]isoxazole-4-carboxylate: a bicyclic acetal from the rearrangement of an anthracenyl isoxazole |
| Authors of publication | Weaver, Matthew J.; Campbell, Michael J.; Li, Chun; Natale, Nicholas R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 12 |
| Pages of publication | 1818 - 1822 |
| a | 19.0586 ± 0.0007 Å |
| b | 13.9627 ± 0.0005 Å |
| c | 8.1459 ± 0.0003 Å |
| α | 90° |
| β | 101.78 ± 0.0011° |
| γ | 90° |
| Cell volume | 2122.05 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0734 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1322 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.7288 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243674.cif 2243674.hkl |
| 259031 | 2020-11-07 | cif/ hkl/ Adding structures of 2243674 via cif-deposit CGI script. |
2243674.cif 2243674.hkl |
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