Information card for entry 4029229

Structure parameters

• Formula: C14 H14 N2 O3
• Calculated formula: C14 H14 N2 O3
• SMILES: N1(C(=O)/C=C/2NC(=O)c3c2cccc3)CCOCC1
• 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: 7.3516 ± 0.0017 Å
• b: 7.508 ± 0.0016 Å
• c: 12.151 ± 0.003 Å
• α: 84.727 ± 0.011°
• β: 81.04 ± 0.012°
• γ: 70.003 ± 0.011°
• Cell volume: 622 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No