Information card for entry 4038874

Structure parameters

• Formula: C21 H27 N2 O6
• Calculated formula: C21 H27 N2 O6
• SMILES: O1CCN(c2cc(cc(N3CCOCC3)c2/C=C/COC(=O)C)C(=O)OC)CC1
• Title of publication: Palladium-Catalyzed Chemoselective Synthesis of 2-Aminocinnamyl Esters via Sequential Amination and Olefination of Aryl Iodides.
• Authors of publication: Chen, Yanhui; Lv, Weiwei; Ba, Dan; Wen, Si; Cheng, Guolin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 8.1218 ± 0.0009 Å
• b: 11.2194 ± 0.001 Å
• c: 13.0487 ± 0.001 Å
• α: 65.267 ± 0.008°
• β: 79.27 ± 0.008°
• γ: 78.503 ± 0.008°
• Cell volume: 1051.2 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1063
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No