Information card for entry 4129795

Structure parameters

• Formula: C27 H26 N4 O6
• Calculated formula: C27 H26 N4 O6
• SMILES: c1(c(cc(cc1)N(=O)=O)N(=O)=O)NN=C1CCC/C1=C(Cc1ccc(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: 8.886 ± 0.002 Å
• b: 11.91 ± 0.003 Å
• c: 12.36 ± 0.003 Å
• α: 87.837 ± 0.006°
• β: 72.486 ± 0.006°
• γ: 84.691 ± 0.006°
• Cell volume: 1242 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No