Information card for entry 4036330

Structure parameters

• Formula: C23 H30 F N O3 S
• Calculated formula: C23 H30 F N O3 S
• SMILES: S(N[C@H]([C@](F)(Cc1ccccc1)C(=O)OCC)c1ccc(cc1)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: 5.5042 ± 0.0002 Å
• b: 15.9784 ± 0.0008 Å
• c: 25.4579 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2238.98 ± 0.17 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.1004
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No