Information card for entry 7155809

Structure parameters

• Formula: C16 H11 N O2
• Calculated formula: C16 H11 N O2
• SMILES: o1c(ccc1)C(=O)/C(=C/C=C/c1ccccc1)C#N
• Title of publication: Nitrile-Assisted Oxidation over Oxidative-Annulation: Pd-Catalyzed α,β-Dehydrogenation of α-Cinnamyl β-Keto Nitriles
• Authors of publication: Nallagonda, Rajender; Reddy, Reddy Rajasekhar; Ghorai, Prasanta
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 7.418 ± 0.0001 Å
• b: 7.5529 ± 0.0001 Å
• c: 10.9647 ± 0.0002 Å
• α: 80.836 ± 0.001°
• β: 86.503 ± 0.001°
• γ: 84.074 ± 0.001°
• Cell volume: 602.621 ± 0.016 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No