Information card for entry 4078152

Structure parameters

• Formula: C15 H17 N O2
• Calculated formula: C15 H17 N O2
• SMILES: C1C(=O)NC(=O)C(=C(c2ccccc12)CC)CC
• Title of publication: Sequential Insertion of Alkynes and CO or Isocyanides into the Pd‒C Bond of Cyclopalladated Phenylacetamides. Synthesis of Eight-Membered Palladacycles, Benzo[d]azocine-2,4(1H,3H)-diones, and Highly Functionalized Acrylonitrile and Acrylamide Derivatives
• Authors of publication: Frutos-Pedreño, Roberto; González-Herrero, Pablo; Vicente, José; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3361
• a: 11.1524 ± 0.0004 Å
• b: 10.1077 ± 0.0004 Å
• c: 11.2671 ± 0.0004 Å
• α: 90°
• β: 91.129 ± 0.004°
• γ: 90°
• Cell volume: 1269.84 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No