Information card for entry 7155146

Structure parameters

• Formula: C23 H28 F N O3 S
• Calculated formula: C23 H28 F N O3 S
• 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: 10.6209 ± 0.0017 Å
• b: 10.0531 ± 0.0016 Å
• c: 10.7441 ± 0.0018 Å
• α: 90°
• β: 97.548 ± 0.004°
• γ: 90°
• Cell volume: 1137.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No