Information card for entry 4102036

Structure parameters

• Formula: C34 H24 O5
• Calculated formula: C34 H24 O5
• SMILES: [C@@]123C4c5ccccc5C([C@@]1([C@H]1c5ccccc5[C@@H]2c2c1c(OC)ccc2OC)C(=O)OC3=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: 9.319 ± 0.003 Å
• b: 10.361 ± 0.003 Å
• c: 13.908 ± 0.003 Å
• α: 86.862 ± 0.008°
• β: 87.431 ± 0.007°
• γ: 66.934 ± 0.007°
• Cell volume: 1233.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No