Information card for entry 1507146

Structure parameters

• Formula: C20 H18 O2
• Calculated formula: C20 H18 O2
• SMILES: c1(ccccc1)/C=C/C(=C(C(=O)C)C(=O)C)c1ccccc1
• Title of publication: Synthesis of Densely Substituted α,β,γ,δ-Dienones via the Pd(II)-Catalyzed Allylation, H-Migration, and Aerobic Oxidative δ-Hydride Elimination Cascade.
• Authors of publication: Yuan, Feng-Quan; Han, Fu-She
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1218 - 1221
• a: 9.947 ± 0.0011 Å
• b: 20.244 ± 0.002 Å
• c: 7.9602 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1602.9 ± 0.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No