Information card for entry 4129798

Structure parameters

• Formula: C26 H24 N2
• Calculated formula: C26 H24 N2
• SMILES: C1Cc2cccnc2N1C1=C(CCC1)/C(=C/c1ccccc1)c1ccccc1
• 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: 22.625 ± 0.007 Å
• b: 5.5352 ± 0.0017 Å
• c: 32.006 ± 0.01 Å
• α: 90°
• β: 101.103 ± 0.007°
• γ: 90°
• Cell volume: 3933 ± 2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No