Information card for entry 4101858

Structure parameters

• Formula: C19 H22 O
• Calculated formula: C19 H22 O
• SMILES: O=C1[C@@]2(C(=C)[C@@H]([C@H]1CC(=C(C2)C)C)c1ccccc1)C.O=C1[C@]2(C(=C)[C@H]([C@@H]1CC(=C(C2)C)C)c1ccccc1)C
• Title of publication: Nazarov Cyclizations of an Allenyl Vinyl Ketone with Interception of the Oxyallyl Cation Intermediate for the Formation of Carbon-Carbon Bonds
• Authors of publication: Vanessa M. Marx; D. Jean Burnell
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 1685 - 1689
• a: 12.3808 ± 0.0005 Å
• b: 7.1865 ± 0.0002 Å
• c: 17.5078 ± 0.0008 Å
• α: 90°
• β: 98.452 ± 0.002°
• γ: 90°
• Cell volume: 1540.83 ± 0.1 ų
• Cell temperature: 297.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No