Information card for entry 4102037

Structure parameters

• Formula: C34 H24 O3
• Calculated formula: C34 H24 O3
• SMILES: O1C(=O)[C@@]23C4c5ccccc5C([C@@]2([C@H]2c5ccccc5[C@@H]3c3c2c(ccc3C)C)C1=O)c1c4cccc1
• Title of publication: Probing Substituent Effects in Aryl-Aryl Interactions Using Stereoselective Diels-Alder Cycloadditions
• Authors of publication: Steven E. Wheeler; Anne J. McNeil; Peter Müller; Timothy M. Swager; K. N. Houk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3304 - 3311
• a: 10.1757 ± 0.0003 Å
• b: 25.7175 ± 0.0008 Å
• c: 10.2216 ± 0.0003 Å
• α: 90°
• β: 118.376 ± 0.001°
• γ: 90°
• Cell volume: 2353.53 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No