Information card for entry 1542677

Structure parameters

• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• SMILES: O=C1c2ccccc2[C@@]2(O[C@H]1c1c(O2)cccc1)C.O=C1c2ccccc2[C@]2(O[C@@H]1c1c(O2)cccc1)C
• 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: 7.6359 ± 0.0014 Å
• b: 8.6199 ± 0.0016 Å
• c: 10.087 ± 0.002 Å
• α: 80.935 ± 0.012°
• β: 79.666 ± 0.013°
• γ: 69.242 ± 0.012°
• Cell volume: 607.6 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No