Information card for entry 4122932

Structure parameters

• Formula: C42 H40 O3
• Calculated formula: C42 H40 O3
• SMILES: C1(=O)[C@@]([C@@H]([C@H]([C@@H]1C)c1ccccc1)c1ccccc1)(c1ccc(o1)[C@]1(C(=O)[C@H]([C@@H]([C@H]1c1ccccc1)c1ccccc1)C)C)C.C1(=O)[C@]([C@H]([C@@H]([C@H]1C)c1ccccc1)c1ccccc1)(c1ccc(o1)[C@@]1(C(=O)[C@@H]([C@H]([C@@H]1c1ccccc1)c1ccccc1)C)C)C
• Title of publication: Experimental and Computational Studies on Interrupted Nazarov Reactions: Exploration of Umpolung Reactivity at the α-Carbon of Cyclopentanones.
• Authors of publication: Wu, Yen-Ku; Dunbar, Christine R.; McDonald, Robert; Ferguson, Michael J.; West, F. G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14903 - 14911
• a: 10.6991 ± 0.0002 Å
• b: 16.9663 ± 0.0002 Å
• c: 18.5203 ± 0.0003 Å
• α: 90°
• β: 105.031 ± 0.0005°
• γ: 90°
• Cell volume: 3246.86 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No