Information card for entry 7151223

Structure parameters

• Formula: C23 H20 O3
• Calculated formula: C23 H20 O3
• SMILES: O=C1[C@@H]2C3(c4ccccc4C(c4ccccc34)[C@@H]2C(=O)C=C1)[C@H](OC)C.O=C1[C@H]2C3(c4ccccc4C(c4ccccc34)[C@H]2C(=O)C=C1)[C@@H](OC)C
• Title of publication: Highly diastereoselective Diels-Alder cycloadditions of 9R-(1-methoxyethyl)anthracene with p-benzoquinone.
• Authors of publication: Adams, Harry; Jones, Simon; Ojea-Jimenez, Isaac
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 2296 - 2303
• a: 16.221 ± 0.008 Å
• b: 7.386 ± 0.004 Å
• c: 28.003 ± 0.013 Å
• α: 90°
• β: 104.388 ± 0.008°
• γ: 90°
• Cell volume: 3250 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No