Information card for entry 1553947

Structure parameters

• Chemical name: N-(8-quinolyl)-N-(2-tetrahydrofuranyl)propionamide
• Formula: C16 H18 N2 O2
• Calculated formula: C16 H18 N2 O2
• SMILES: c1nc2c(cccc2cc1)N(C1OCCC1)C(=O)CC
• Title of publication: Copper-catalyzed α-C–H amidation of simple ethers through C(sp3)–H/N–H cross dehydrogenative coupling
• Authors of publication: Yue, Qiang; Xiao, Zhen; Ran, Ziyao; Yuan, Songdong; Zhang, Qian; Li, Dong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 967
• a: 9.5527 ± 0.0003 Å
• b: 12.362 ± 0.0005 Å
• c: 12.0679 ± 0.0005 Å
• α: 90°
• β: 92.577 ± 0.003°
• γ: 90°
• Cell volume: 1423.66 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0642
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No