Information card for entry 4038716

Structure parameters

• Formula: C21 H19 O2
• Calculated formula: C21 H20 O2
• SMILES: O=C1C2=C(Oc3c([C@@H]2c2ccccc2)c(cc(c3)C)C)CCC1
• Title of publication: Phosphoric Acid-Catalyzed Formation of Hydrogen-Bonded ortho-Quinone Methides. Enantioselective Cycloaddition with β-Dicarbonyl Compounds toward Benzannulated Oxygen Heterocycles.
• Authors of publication: Göricke, Fabian; Haseloff, Stefan; Laue, Michael; Schneider, Maximilian; Brumme, Thomas; Schneider, Christoph
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 8.7209 ± 0.0001 Å
• b: 8.7209 ± 0.0001 Å
• c: 41.8621 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3183.78 ± 0.07 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No