Information card for entry 4129793

Structure parameters

• Formula: C27 H26 N4 O4
• Calculated formula: C27 H26 N4 O4
• SMILES: C1(/C(CCC1)=C(\Cc1ccc(cc1)C)c1ccc(cc1)C)=N\Nc1c(cc(cc1)N(=O)=O)N(=O)=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: 9.049 ± 0.003 Å
• b: 18.785 ± 0.005 Å
• c: 13.924 ± 0.004 Å
• α: 90°
• β: 103.144 ± 0.006°
• γ: 90°
• Cell volume: 2304.9 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No