Information card for entry 4084580

Structure parameters

• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: c1c(OC)c(OC)cc2c1CCNC(=O)c1c2cccc1
• Title of publication: Insertion Reactions on Carbopalladated Benzyne: From Eight- to Nine- and Ten-Membered Palladacycles. Applications to the Synthesis of N-Heterocycles
• Authors of publication: Oliva-Madrid, María-José; García-López, José-Antonio; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6420
• a: 14.838 ± 0.009 Å
• b: 6.389 ± 0.004 Å
• c: 20.408 ± 0.013 Å
• α: 90°
• β: 106.665 ± 0.011°
• γ: 90°
• Cell volume: 1853 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0852
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No