Information card for entry 4326019

Structure parameters

• Formula: C18 H15 N O4
• Calculated formula: C18 H15 N O4
• SMILES: N1=C(OC(=O)/C1=C/c1ccc(OC)c(OC)c1)c1ccccc1
• Title of publication: Regioselective Orthopalladation of (Z)-2-Aryl-4-Arylidene-5(4H)-Oxazolones: Scope, Kinetico-Mechanistic, and Density Functional Theory Studies of the C-H Bond Activation
• Authors of publication: Gheorghe-Doru Roiban; Elena Serrano; Tatiana Soler; Gabriel Aullón; Ion Grosu; Carlos Cativiela; Manuel Martínez; Esteban P. Urriolabeitia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8132 - 8143
• a: 8.8186 ± 0.0006 Å
• b: 19.5015 ± 0.0011 Å
• c: 9.133 ± 0.0005 Å
• α: 90°
• β: 110.067 ± 0.007°
• γ: 90°
• Cell volume: 1475.3 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0402
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No