Information card for entry 7159525

Structure parameters

• Chemical name: II_SR_XRD_03_RT_2
• Formula: C17 H20 F3 N O3 S
• Calculated formula: C17 H20 F3 N O3 S
• SMILES: S([C@H](CC(=O)N1C(=O)OC[C@H]1c1ccccc1)C(F)(F)F)C(C)(C)C
• 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: 5.4848 ± 0.0003 Å
• b: 11.8755 ± 0.0007 Å
• c: 32.4602 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2114.3 ± 0.2 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0793
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• 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