Information card for entry 4102039

Structure parameters

• Formula: C32 H18 Br2 O3
• Calculated formula: C32 H18 Br2 O3
• SMILES: Brc1c2[C@H]3[C@]45[C@@](C6c7ccccc7C4c4c6cccc4)([C@H](c4c3cccc4)c2c(Br)cc1)C(=O)OC5=O
• 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: 9.264 ± 0.005 Å
• b: 10.318 ± 0.006 Å
• c: 13.601 ± 0.008 Å
• α: 84.916 ± 0.009°
• β: 86.667 ± 0.009°
• γ: 67.45 ± 0.008°
• Cell volume: 1195.5 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No