Information card for entry 1554345

Structure parameters

• Chemical name: 3c
• Formula: C20 H19 N O4
• Calculated formula: C20 H19 N O4
• SMILES: C1(=Nc2ccc(C)cc2[C@]2(c3c(O[C@@]12O)cccc3)C)C(=O)OCC.C1(=Nc2ccc(C)cc2[C@@]2(c3c(O[C@]12O)cccc3)C)C(=O)OCC
• Title of publication: Oxidation of active sp3C–H bonds initiated consecutive intermolecular/intramolecular cyclization between glycine derivatives ando-vinylphenols: construction of a polycyclic benzofuroquinoline skeleton
• Authors of publication: Jia, Xiaodong; Hou, Wentao; Chen, Qian; Yuan, Yu; Sun, Jing; He, Kaixuan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 2479
• a: 10.194 ± 0.002 Å
• b: 14.232 ± 0.003 Å
• c: 12.523 ± 0.003 Å
• α: 90°
• β: 106.045 ± 0.006°
• γ: 90°
• Cell volume: 1746.1 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.1014
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No