Information card for entry 7151866

Structure parameters

• Formula: C15 H19 F3 N2 O3 S
• Calculated formula: C15 H19 F3 N2 O3 S
• SMILES: S(=O)(NC(C(F)(F)F)(CN(=O)=O)/C=C/c1ccccc1)C(C)(C)C
• Title of publication: Asymmetric aza-Henry reaction of chiral fluoroalkyl α,β-unsaturated N-tert-butanesulfinyl ketoimines: an efficient approach to enantiopure fluoroalkylated α,β-diamines and α,β-diamino acids.
• Authors of publication: Zhang, Fan; Liu, Zhen-Jiang; Liu, Jin-Tao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3625 - 3628
• a: 9.1431 ± 0.001 Å
• b: 9.1984 ± 0.0011 Å
• c: 21.398 ± 0.003 Å
• α: 98.89 ± 0.002°
• β: 92.687 ± 0.002°
• γ: 95.661 ± 0.002°
• Cell volume: 1765.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No