Information card for entry 4037319

Structure parameters

• Formula: C18.33 H29.33 F N O2.33 S
• Calculated formula: C18.3333 H29.3333 F N O2.33333 S
• SMILES: S(N[C@@H]([C@H](F)C(=O)C(C)(C)C)c1ccccc1)(=O)C(C)(C)C.O(CC)CC
• Title of publication: Diastereoselective Mannich Reactions Using Fluorinated Ketones: Synthesis of Stereogenic Carbon-Fluorine Units.
• Authors of publication: Li, Ya; Li, Xiang; Shang, Huaqi; Chen, Xiangyu; Ren, Xinfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 9858 - 9866
• a: 16.297 ± 0.002 Å
• b: 10.6491 ± 0.0013 Å
• c: 18.241 ± 0.002 Å
• α: 90°
• β: 98.884 ± 0.003°
• γ: 90°
• Cell volume: 3127.7 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No