Information card for entry 4129784

Structure parameters

• Formula: C21 H22 N2 O
• Calculated formula: C21 H22 N2 O
• 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: 12.6341 ± 0.0005 Å
• b: 12.6344 ± 0.0006 Å
• c: 21.0063 ± 0.0009 Å
• α: 80.013 ± 0.004°
• β: 80.135 ± 0.004°
• γ: 83.526 ± 0.004°
• Cell volume: 3241.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No