Information card for entry 4036626

Structure parameters

• Formula: C20 H18 F3 N O3 S
• Calculated formula: C20 H18 F3 N O3 S
• SMILES: S1(=O)(=O)N2[C@@H](c3cc(ccc3)C)CC(=O)C[C@@]2(c2cc(C)ccc12)C(F)(F)F
• Title of publication: Asymmetric Formal Aza-Diels-Alder Reaction of Trifluoromethyl Hemiaminals with Enones Catalyzed by Primary Amines.
• Authors of publication: Zhang, Sheng; Cha, Lide; Li, Lijun; Hu, Yanbin; Li, Yanan; Zha, Zhenggen; Wang, Zhiyong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3177 - 3187
• a: 9.87 ± 0.0004 Å
• b: 10.0817 ± 0.0003 Å
• c: 10.2033 ± 0.0005 Å
• α: 90°
• β: 111.452 ± 0.005°
• γ: 90°
• Cell volume: 944.96 ± 0.07 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No