Information card for entry 4036331

Structure parameters

• Formula: C17 H25 Cl F N O3 S
• Calculated formula: C17 H25 Cl F N O3 S
• SMILES: S(N[C@@H](c1ccc(Cl)cc1)[C@@H](F)C(=O)OC(C)(C)C)(=O)C(C)(C)C
• Title of publication: Diastereoselective Addition of Metal α-Fluoroenolates of Carboxylate Esters to N-tert-Butylsulfinyl Imines: Synthesis of α-Fluoro-β-amino Acids.
• Authors of publication: Shang, Huaqi; Li, Ya; Li, Xiang; Ren, Xinfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 17
• Pages of publication: 8739 - 8747
• a: 9.2139 ± 0.0008 Å
• b: 10.6559 ± 0.0009 Å
• c: 19.9578 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1959.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.092
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No