Information card for entry 4102035

Structure parameters

• Formula: C32 H20 O3
• Calculated formula: C32 H20 O3
• SMILES: O1C(=O)C23C(C1=O)(C1c4ccccc4C3c3ccccc13)C1c3c(C2c2c1cccc2)cccc3
• 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: 14.767 ± 0.002 Å
• b: 9.1855 ± 0.0012 Å
• c: 16.607 ± 0.003 Å
• α: 90°
• β: 105.692 ± 0.006°
• γ: 90°
• Cell volume: 2168.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No