Information card for entry 1518263

Structure parameters

• Formula: C14 H9 F3 O S
• Calculated formula: C14 H9 F3 O S
• SMILES: s1c(/C(=C\C(=O)c2ccccc2)C(F)(F)F)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: 8.1372 ± 0.0001 Å
• b: 8.8688 ± 0.0001 Å
• c: 9.2448 ± 0.0001 Å
• α: 85.665 ± 0.001°
• β: 71.248 ± 0.001°
• γ: 78.759 ± 0.001°
• Cell volume: 619.577 ± 0.013 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No