Information card for entry 4023638

Structure parameters

• Formula: C22 H22 O2
• Calculated formula: C22 H22 O2
• SMILES: O=C1OC(C(=C1C(c1ccccc1)c1ccccc1)C(=C)C)(C)C
• Title of publication: An Efficient Method for the Synthesis of Vinylbromohydrin and Vinylbromoalkoxy Derivatives and Cyclocarbonylation of α-Allenic Alcohols Catalyzed by Palladium Chloride
• Authors of publication: Wei Li; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6698 - 6705
• a: 11.6537 ± 0.0018 Å
• b: 14.736 ± 0.002 Å
• c: 11.9299 ± 0.0018 Å
• α: 90°
• β: 119.237 ± 0.002°
• γ: 90°
• Cell volume: 1787.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No