Information card for entry 7156552

Structure parameters

• Formula: C68 H68 Cl4 F12 N4 O8 S4
• Calculated formula: C68 H68 Cl4 F12 N4 O8 S4
• Title of publication: Chiral selenide-catalyzed enantioselective synthesis of trifluoromethylthiolated 2,5-disubstituted oxazolines.
• Authors of publication: Qin, Tian; Jiang, Quanbin; Ji, Jieying; Luo, Jie; Zhao, Xiaodan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 1763 - 1766
• a: 15.1112 ± 0.0004 Å
• b: 15.5876 ± 0.0005 Å
• c: 31.4003 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7396.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.02 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No