Information card for entry 7155147

Structure parameters

• Formula: C17 H26 F N O3 S
• Calculated formula: C17 H26 F N O3 S
• SMILES: S(N[C@@H]([C@](F)(c1ccccc1)C(=O)OC)CCC)(=O)C(C)(C)C
• Title of publication: A diastereoselective Mannich-type reaction of α-fluorinated carboxylate esters: synthesis of β-amino acids containing α-quaternary fluorinated carbon centers.
• Authors of publication: Li, Xiang; Li, Ya; Shang, Huaqi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 27
• Pages of publication: 6457 - 6462
• a: 9.6078 ± 0.0018 Å
• b: 18.11 ± 0.004 Å
• c: 21.537 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3747.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0808
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No