Information card for entry 1553976

Structure parameters

• Formula: C21 H20 N4 O4
• Calculated formula: C21 H20 N4 O4
• SMILES: O=C1NC(=O)N(C2NC(=O)c3c(N=C(C1=2)c1ccccc1)cccc3)C.OCC
• Title of publication: Cooperation of copper and dioxygen for the site-selective construction of benzo[1,5]diazocin-6(5H)-ones from indoles and enaminone analogues
• Authors of publication: Cao, Wen-Bin; Liu, Bei-Bei; Xu, Xiao-Ping; Ji, Shun-Jun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1194
• a: 10.5329 ± 0.0009 Å
• b: 10.3187 ± 0.0008 Å
• c: 18.4305 ± 0.0016 Å
• α: 90°
• β: 97.847 ± 0.002°
• γ: 90°
• Cell volume: 1984.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No