Information card for entry 1571892

Structure parameters

• Formula: C21 H22 O2
• Calculated formula: C21 H22 O2
• Title of publication: Lewis acid catalyzed [4+2] annulation of bicyclobutanes with dienol ethers for the synthesis of bicyclo[4.1.1]octanes.
• Authors of publication: Nicolai, Stefano; Waser, Jérôme
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 10823 - 10829
• a: 17.7615 ± 0.0002 Å
• b: 6.40467 ± 0.00008 Å
• c: 13.86477 ± 0.00015 Å
• α: 90°
• β: 95.9318 ± 0.0011°
• γ: 90°
• Cell volume: 1568.76 ± 0.03 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 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: 0.0442
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No