Information card for entry 4126582

Structure parameters

• Formula: C19 H20 O4
• Calculated formula: C19 H20 O4
• SMILES: C(C1=CC(=O)C(=CC1=O)C)(C1=CC(=O)C(=CC1=O)C)C(C)(C)C
• Title of publication: Stereodynamic Quinone-Hydroquinone Molecules That Enantiomerize at sp(3)-Carbon via Redox-Interconversion.
• Authors of publication: Kim, Byoungmoo; Storch, Golo; Banerjee, Gourab; Mercado, Brandon Q.; Castillo-Lora, Janelle; Brudvig, Gary W.; Mayer, James M.; Miller, Scott J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 16.582 ± 0.0018 Å
• b: 11.9644 ± 0.0016 Å
• c: 16.272 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3228.3 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1748
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2503
• Weighted residual factors for all reflections included in the refinement: 0.3389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No