Information card for entry 1542679

Structure parameters

• Formula: C17 H14 O3
• Calculated formula: C17 H14 O3
• SMILES: O=C1c2ccccc2[C@]2(O[C@]1(C)c1c(O2)cccc1)C.O=C1c2ccccc2[C@@]2(O[C@@]1(C)c1c(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: 9.3485 ± 0.0005 Å
• b: 13.5764 ± 0.0007 Å
• c: 10.5947 ± 0.0005 Å
• α: 90°
• β: 101.444 ± 0.003°
• γ: 90°
• Cell volume: 1317.94 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No