Information card for entry 1547037

Structure parameters

• Formula: C28 H22 N4 O3
• Calculated formula: C28 H22 N4 O3
• SMILES: c1(c(c(C)nn1c1ccccc1)/C(=C1\C(=O)N(c2ccccc2)N=C1C)C(=O)c1ccccc1)O
• 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: 8.1649 ± 0.0012 Å
• b: 10.7552 ± 0.0016 Å
• c: 14.048 ± 0.002 Å
• α: 88.09 ± 0.002°
• β: 84.286 ± 0.002°
• γ: 69.323 ± 0.002°
• Cell volume: 1148.4 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No