Information card for entry 1553814

Structure parameters

• Formula: C22 H26 N2 O4
• Calculated formula: C22 H26 N2 O4
• SMILES: N1(C[C@@H]2[C@H]1ON([C@H]2c1ccc(OC)cc1)c1ccccc1)C(=O)OC(C)(C)C.N1(C[C@H]2[C@@H]1ON([C@@H]2c1ccc(OC)cc1)c1ccccc1)C(=O)OC(C)(C)C
• Title of publication: Silver-catalyzed cyclization of nitrones with 2-azetine: a radical approach to 2,3-disubstituted quinolines
• Authors of publication: Yan, Hao; Li, Xincheng; Wang, Chunxiang; Wan, Boshun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1833
• a: 6.1408 ± 0.0017 Å
• b: 10.54 ± 0.003 Å
• c: 16.567 ± 0.005 Å
• α: 87.399 ± 0.007°
• β: 81.181 ± 0.006°
• γ: 79.922 ± 0.006°
• Cell volume: 1043.1 ± 0.5 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: 0.1062
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No