Information card for entry 1554367

Structure parameters

• Formula: C10 H9 N O
• Calculated formula: C10 H9 N O
• SMILES: C(#N)CCC(=O)c1ccccc1
• Title of publication: 1,4-Refunctionalization of β-diketones to γ-keto nitriles via C–C single bond cleavage
• Authors of publication: Wu, Qi; Li, Yabo; Wang, Chenyang; Zhang, Jianye; Huang, Mengmeng; Kim, Jung Keun; Wu, Yangjie
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 2496
• a: 7.5235 ± 0.0007 Å
• b: 5.5446 ± 0.0008 Å
• c: 10.2976 ± 0.001 Å
• α: 90°
• β: 99.85 ± 0.01°
• γ: 90°
• Cell volume: 423.23 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No