Information card for entry 4028285

Structure parameters

• Formula: C33 H28 N2 O3
• Calculated formula: C33 H28 N2 O3
• SMILES: N1(C=C(C(=C\Cc2ccccc2)\CC1(C)c1ccccc1)C(=O)c1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Lewis Acid-Catalyzed Cyclization of Enaminones with Propargylic Alcohols: Regioselective Synthesis of Multisubstituted 1,2-Dihydropyridines
• Authors of publication: Yushang Shao; Kai Zhu; Zhengchen Qin; Ende Li; Yanzhong Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5731 - 5736
• a: 18.05 ± 0.002 Å
• b: 35.092 ± 0.004 Å
• c: 16.8645 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10682 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No