Information card for entry 4029834

Structure parameters

• Formula: C16 H21 F3 N2 O S
• Calculated formula: C16 H21 F3 N2 O S
• SMILES: c1c(c2cccc(c2n1C)C)[C@@H](C(F)(F)F)NS(C(C)(C)C)=O
• Title of publication: Asymmetric Friedel-Crafts Reactions of N-tert-Butylsulfinyl-3,3,3-trifluoroacetaldimines: General Access to Enantiomerically Pure Indoles Containing a 1-Amino-2,2,2-trifluoroethyl Group.
• Authors of publication: Wu, Lingmin; Xie, Chen; Mei, Haibo; Soloshonok, Vadim A.; Han, Jianlin; Pan, Yi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 16
• Pages of publication: 7677 - 7681
• a: 10.0649 ± 0.0007 Å
• b: 17.5489 ± 0.0012 Å
• c: 10.2527 ± 0.0007 Å
• α: 90°
• β: 97.268 ± 0.001°
• γ: 90°
• Cell volume: 1796.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No