Information card for entry 1512345

Structure parameters

• Formula: C20 H19 N3 O3
• Calculated formula: C20 H19 N3 O3
• SMILES: N(c1ccccc1)C(=O)C1=C(NC(C1=O)(C)C(=O)Nc1ccccc1)C
• Title of publication: Cu(TFA)2-Catalyzed Oxidative Tandem Cyclization/1,2-Alkyl Migration of Enamino Amides for Synthesis of Pyrrolin-4-ones
• Authors of publication: Zhang, Zhi-Jing; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4822
• a: 8.05 ± 0.005 Å
• b: 9.761 ± 0.007 Å
• c: 11.482 ± 0.007 Å
• α: 76.232 ± 0.011°
• β: 86.614 ± 0.012°
• γ: 78.203 ± 0.012°
• Cell volume: 857.7 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1014
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No