Information card for entry 4029922

Structure parameters

• Formula: C23 H21 N3 O2
• Calculated formula: C23 H21 N3 O2
• SMILES: c1(nc(c(c(c1C#N)c1ccc(cc1)C)C(=O)OCC)C)Nc1ccccc1
• Title of publication: FeCl3-Catalyzed Four-Component Nucleophilic Addition/Intermolecular Cyclization Yielding Polysubstituted Pyridine Derivatives.
• Authors of publication: He, Xinwei; Shang, Yongjia; Yu, Zhiyu; Fang, Mei; Zhou, Yao; Han, Guang; Wu, Fuli
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 18
• Pages of publication: 8882 - 8888
• a: 8.2291 ± 0.0008 Å
• b: 9.9232 ± 0.001 Å
• c: 13.4701 ± 0.0013 Å
• α: 88.964 ± 0.001°
• β: 76.241 ± 0.001°
• γ: 66.242 ± 0.001°
• Cell volume: 974.11 ± 0.17 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: 0.0666
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No