Information card for entry 1542681

Structure parameters

• Formula: C22 H22 O5
• Calculated formula: C22 H22 O5
• SMILES: O=C1c2ccccc2[C@@H]2Oc3c([C@]1([C@H]2C(=O)OCC)CC)ccc(OC)c3.O=C1c2ccccc2[C@H]2Oc3c([C@@]1([C@@H]2C(=O)OCC)CC)ccc(OC)c3
• Title of publication: o-Quinone Methides via Oxone-Mediated Benzofuran Oxidative Dearomatization and Their Intramolecular Cycloaddition with Carbonyl Groups: An Expeditious Construction of the Central Tetracyclic Core of Integrastatins, Epicoccolide A, and Epicocconigrone A.
• Authors of publication: More, Atul A.; Ramana, Chepuri V.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 612 - 615
• a: 9.3342 ± 0.0006 Å
• b: 10.9832 ± 0.0008 Å
• c: 19.0771 ± 0.0013 Å
• α: 103.527 ± 0.004°
• β: 91.081 ± 0.004°
• γ: 99.292 ± 0.004°
• Cell volume: 1873.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No