Information card for entry 1518264

Structure parameters

• Formula: C15 H12 F3 N O3 S
• Calculated formula: C15 H12 F3 N O3 S
• SMILES: s1c([C@@](C(F)(F)F)(CC(=O)c2ccccc2)CN(=O)=O)ccc1
• Title of publication: Efficient and highly enantioselective construction of trifluoromethylated quaternary stereogenic centers via high-pressure mediated organocatalytic conjugate addition of nitromethane to β,β-disubstituted enones.
• Authors of publication: Kwiatkowski, Piotr; Cholewiak, Agnieszka; Kasztelan, Adrian
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 5930 - 5933
• a: 9.6417 ± 0.0002 Å
• b: 10.208 ± 0.0002 Å
• c: 14.8652 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1463.07 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No