Information card for entry 7159524

Structure parameters

• Chemical name: IISRX02RT
• Formula: C19 H16 F3 N O3 S
• Calculated formula: C19 H16 F3 N O3 S
• SMILES: S([C@H](CC(=O)N1C(=O)OC[C@H]1c1ccccc1)C(F)(F)F)c1ccccc1
• Title of publication: Base-catalyzed diastereodivergent thia-Michael addition to chiral β-trifluoromethyl-α,β-unsaturated <i>N</i>-acylated oxazolidin-2-ones.
• Authors of publication: Racochote, Sasirome; Naweephattana, Phiphob; Surawatanawong, Panida; Kuhakarn, Chutima; Leowanawat, Pawaret; Reutrakul, Vichai; Soorukram, Darunee
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 35
• Pages of publication: 7180 - 7187
• a: 21.044 ± 0.0012 Å
• b: 5.1578 ± 0.0003 Å
• c: 19.5025 ± 0.0011 Å
• α: 90°
• β: 119.164 ± 0.002°
• γ: 90°
• Cell volume: 1848.46 ± 0.19 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No