Information card for entry 4129781

Structure parameters

• Formula: C21 H22 O3
• Calculated formula: C21 H22 O3
• SMILES: C1(=O)CCCC1/C(=C/c1ccc(cc1)OC)c1ccc(cc1)OC
• Title of publication: Bifunctional Ligand-Assisted Catalytic Ketone α-Alkenylation with Internal Alkynes: Controlled Synthesis of Enones and Mechanistic Studies.
• Authors of publication: Mo, Fanyang; Lim, Hee Nam; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 49
• Pages of publication: 15518 - 15527
• a: 8.2732 ± 0.0005 Å
• b: 9.8942 ± 0.0005 Å
• c: 11.5115 ± 0.0006 Å
• α: 113.601 ± 0.003°
• β: 93.988 ± 0.004°
• γ: 95.806 ± 0.004°
• Cell volume: 852.76 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No