Information card for entry 1554346

Structure parameters

• Formula: C20 H20 N2 O5
• Calculated formula: C20 H20 N2 O5
• SMILES: O1c2c([C@@]3(c4cc(OC)cc(OC)c4N=C([C@]13O)C(=O)NC)C)cccc2.O1c2c([C@]3(c4cc(OC)cc(OC)c4N=C([C@@]13O)C(=O)NC)C)cccc2
• 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: 9.1376 ± 0.0008 Å
• b: 9.5813 ± 0.0009 Å
• c: 10.8392 ± 0.001 Å
• α: 105.957 ± 0.003°
• β: 95.789 ± 0.003°
• γ: 98.506 ± 0.003°
• Cell volume: 892.32 ± 0.14 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0596
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No