Information card for entry 7130032

Structure parameters

• Formula: C18 H15 N O3
• Calculated formula: C18 H15 N O3
• Title of publication: Palladium-Catalyzed Carboxylative Cyclization of Propargylic Amines with Aryl Iodides, CO2 and CO at Ambient Pressure
• Authors of publication: Cai, Shuai-Fang; Qiu, Li-Qi; Huang, Wen-Bin; Li, Hongru; He, Liang-Nian
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 5.7848 ± 0.0003 Å
• b: 11.3961 ± 0.0005 Å
• c: 21.8769 ± 0.0009 Å
• α: 90°
• β: 91.52 ± 0.004°
• γ: 90°
• Cell volume: 1441.71 ± 0.11 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No