Information card for entry 7155693

Structure parameters

• Chemical name: isopropyl (S,Z)-2-((tert-butylsulfinyl)imino)-2-(4-fluorophenyl)acetate
• Formula: C15 H20 F N O3 S
• Calculated formula: C15 H20 F N O3 S
• SMILES: S(=O)(/N=C(C(=O)OC(C)C)/c1ccc(F)cc1)C(C)(C)C
• Title of publication: Ru-catalyzed highly diastereoselective hydrogenation of N-tert-butylsulfinyl ketimines for the synthesis of aryl glycine derivatives
• Authors of publication: Wei, qiaoling; Zhang, Feng; zhao, xiaofang; Wang, Chao; Xiao, Jianling; Tang, Weijun
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.8617 ± 0.0007 Å
• b: 13.1073 ± 0.0012 Å
• c: 28.6 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3322 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0685
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No