Information card for entry 4112292

Structure parameters

• Formula: C23 H24 O5 S2
• Calculated formula: C23 H24 O5 S2
• SMILES: S(=O)(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)C[C@H]2[C@@H](C1)CC(=O)C\2=C/CC.S(=O)(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)C[C@@H]2[C@H](C1)CC(=O)C\2=C/CC
• Title of publication: Rhodium-Catalyzed Carbonylative [3+2+1] Cycloaddition Reaction: Catalytic Formation of Bicyclic Cyclohexenones from Trienes and Carbon Monoxide
• Authors of publication: Sang Ick Lee; Ji Hoon Park; Young Keun Chung; Sueg-Geun Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 2714 - 2715
• a: 32.965 ± 0.003 Å
• b: 8.034 Å
• c: 16.39 ± 0.002 Å
• α: 90°
• β: 90.701 ± 0.003°
• γ: 90°
• Cell volume: 4340.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1493
• Residual factor for significantly intense reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.3467
• Weighted residual factors for all reflections included in the refinement: 0.3639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No