Information card for entry 7155662

Structure parameters

• Formula: C23 H20 N2 O4
• Calculated formula: C23 H20 N2 O4
• SMILES: O=C1N(C(=O)C2=C(OC(=C(C2c2ccccc2)C(=O)c2ccccc2)C)N1C)C
• Title of publication: Phosphine-Catalyzed [3+2] and [4+2] Annulation Reactions of Ynones with Barbiturate-derived Alkenes
• Authors of publication: Guo, Hongchao; Gao, Xing; Li, Zhen; Yang, Wenjun; Liu, Yang; Chen, Wufeng; Zhang, Cheng; Zheng, Lufei
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 15.04 ± 0.003 Å
• b: 8.7022 ± 0.0015 Å
• c: 15.9 ± 0.003 Å
• α: 90°
• β: 115.384 ± 0.002°
• γ: 90°
• Cell volume: 1880.1 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0519
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No