Information card for entry 4080477

Structure parameters

• Formula: C18 H18 N2 O
• Calculated formula: C18 H18 N2 O
• SMILES: c1(c(cccc1)CCC#N)C(=O)Nc1c(cccc1C)C
• Title of publication: Synthesis and Reactivity of Ortho-Palladated 3-Phenylpropanamides. Insertion of CO, XyNC, and Alkynes into the Pd‒C Bond. Synthesis of Seven- and Nine-Membered Palladacycles and Benzazepine- and Benzazonine-Based Heterocycles
• Authors of publication: Frutos-Pedreño, Roberto; González-Herrero, Pablo; Vicente, José; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1892
• a: 9.4029 ± 0.0002 Å
• b: 15.6438 ± 0.0004 Å
• c: 20.8748 ± 0.0005 Å
• α: 90°
• β: 91.508 ± 0.002°
• γ: 90°
• Cell volume: 3069.56 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No