Information card for entry 4122929

Structure parameters

• Formula: C23 H22 O2
• Calculated formula: C23 H22 O2
• SMILES: O1[C@@H]2[C@@]3([C@@H]([C@H]([C@]([C@H]1C=C2)(C3=O)C)c1ccccc1)c1ccccc1)C.O1[C@H]2[C@]3([C@H]([C@@H]([C@@]([C@@H]1C=C2)(C3=O)C)c1ccccc1)c1ccccc1)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: 11.1819 ± 0.0007 Å
• b: 8.2935 ± 0.0005 Å
• c: 18.6856 ± 0.0012 Å
• α: 90°
• β: 92.4596 ± 0.0008°
• γ: 90°
• Cell volume: 1731.25 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No