Information card for entry 2243674

Structure parameters

• 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 ų
• 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