Information card for entry 4029231

Structure parameters

• Formula: C18 H22 N2 O3
• Calculated formula: C18 H22 N2 O3
• SMILES: O=C(N1CCOCC1)/C=C1/N(C(=O)c2c1cccc2)C(C)(C)C
• 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: 9.151 ± 0.005 Å
• b: 10.361 ± 0.007 Å
• c: 18.314 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1736 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No