Information card for entry 4038717

Structure parameters

• Formula: C20 H17 Br O3
• Calculated formula: C20 H17 Br O3
• 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: 5.5006 ± 0.0001 Å
• b: 17.2005 ± 0.0002 Å
• c: 17.2638 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1633.38 ± 0.04 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0617
• 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