Information card for entry 4129792

Structure parameters

• Formula: C21 H22 O
• Calculated formula: C21 H22 O
• SMILES: C1(=O)CCCC1/C(=C/c1ccc(cc1)C)c1ccc(cc1)C
• 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: 8.1788 ± 0.0003 Å
• b: 10.2198 ± 0.0004 Å
• c: 11.0688 ± 0.0004 Å
• α: 65.187 ± 0.002°
• β: 89.264 ± 0.002°
• γ: 78.398 ± 0.002°
• Cell volume: 819.96 ± 0.06 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: 0.0626
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No