Information card for entry 1547038

Structure parameters

• Formula: C28 H20 N4 O3
• Calculated formula: C28 H20 N4 O3
• SMILES: c1(ccccc1)N1C(=O)C2=C(c3c(n(c4ccccc4)nc3C)OCC2=N1)C(=O)c1ccccc1
• Title of publication: Iodine-Catalyzed Oxidative Coupling To Construct C-O Bonds for the Synthesis of 2,3-Dihydrooxepines.
• Authors of publication: Wu, Xia; Geng, Xiao; Zhao, Peng; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4584 - 4587
• a: 7.4273 ± 0.0012 Å
• b: 13.435 ± 0.002 Å
• c: 21.998 ± 0.004 Å
• α: 90°
• β: 90.029 ± 0.003°
• γ: 90°
• Cell volume: 2195.1 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No