Information card for entry 1542680

Structure parameters

• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• SMILES: O=C1[C@]2(O[C@H](Oc3c2cccc3)c2c1cccc2)C.O1[C@@H]2O[C@@](C(=O)c3c2cccc3)(c2c1cccc2)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: 10.0417 ± 0.0011 Å
• b: 18.527 ± 0.002 Å
• c: 26.755 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4977.6 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.312
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No