Information card for entry 4129797

Structure parameters

• Formula: C25 H22 N4 O4
• Calculated formula: C25 H22 N4 O4
• SMILES: C\1(=N\Nc2c(cc(cc2)N(=O)=O)N(=O)=O)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: 8.104 ± 0.005 Å
• b: 32.55 ± 0.02 Å
• c: 8.686 ± 0.005 Å
• α: 90°
• β: 101.405 ± 0.012°
• γ: 90°
• Cell volume: 2246 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1528
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No