Information card for entry 4519426

Structure parameters

• Formula: C25 H15 N O4
• Calculated formula: C25 H15 N O4
• SMILES: n1c2c(c(c3c1cccc3)C(=O)c1ccccc1OC)C(=O)c1ccccc1C2=O
• Title of publication: Metal-Free C–C Cross Coupling: Electrosynthesis of Azaheterocycles through Anodic Oxidation Cyclization of 1,6-Enynes
• Authors of publication: Cai, Chen; Lu, Yi; Yuan, Chengcheng; Fang, Zheng; Yang, Xiaobing; Liu, Chengkou; Guo, Kai
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2022
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 3288 - 3294
• a: 8.6432 ± 0.0004 Å
• b: 11.0448 ± 0.0005 Å
• c: 11.1069 ± 0.0004 Å
• α: 62.407 ± 0.004°
• β: 72.632 ± 0.004°
• γ: 84.054 ± 0.004°
• Cell volume: 896.1 ± 0.08 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: 0.0437
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No