Information card for entry 4507767

Structure parameters

• Formula: C20 H18 N2 O3
• Calculated formula: C20 H18 N2 O3
• SMILES: N#CC(=C(C1(CC(=CC1)C(=O)C)C(=O)OC)c1ccc(cc1)C)C#N
• Title of publication: Phosphine-Catalyzed [3 + 2] Cycloaddition of 4,4-Dicyano-2-methylenebut-3-enoates with Benzyl Buta-2,3-dienoate and Penta-3,4-dien-2-one
• Authors of publication: Zhang, Xiao-Nan; Shi, Min
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 507
• a: 10.5224 ± 0.0009 Å
• b: 8.7192 ± 0.0007 Å
• c: 20.0164 ± 0.0017 Å
• α: 90°
• β: 102.322 ± 0.002°
• γ: 90°
• Cell volume: 1794.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0579
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No