Information card for entry 1518265

Structure parameters

• Formula: C14 H11 F3 N2 O3 S
• Calculated formula: C14 H11 F3 N2 O3 S
• SMILES: s1c(ncc1)C(=O)C[C@@](C(F)(F)F)(CN(=O)=O)c1ccccc1
• 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: 9.1017 ± 0.0004 Å
• b: 10.9849 ± 0.0005 Å
• c: 14.3201 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1431.74 ± 0.11 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: 0.0505
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No