Information card for entry 4029230

Structure parameters

• Formula: C15 H17 N O3
• Calculated formula: C15 H17 N O3
• SMILES: O=C(OC)/C=C1/OC(=NC(C)(C)C)c2c1cccc2
• Title of publication: Divergent palladium iodide catalyzed multicomponent carbonylative approaches to functionalized isoindolinone and isobenzofuranimine derivatives.
• Authors of publication: Mancuso, Raffaella; Ziccarelli, Ida; Armentano, Donatella; Marino, Nadia; Giofrè, Salvatore V; Gabriele, Bartolo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 3506 - 3518
• a: 13.6562 ± 0.0012 Å
• b: 9.0022 ± 0.0008 Å
• c: 12.1433 ± 0.001 Å
• α: 90°
• β: 106.251 ± 0.004°
• γ: 90°
• Cell volume: 1433.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No