Information card for entry 4037321

Structure parameters

• Formula: C21 H23 Cl F N O2 S
• Calculated formula: C21 H23 Cl F N O2 S
• SMILES: S(N[C@@H]([C@]1(F)C(=O)c2c(cccc2)CC1)c1ccc(Cl)cc1)(=O)C(C)(C)C
• 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: 6.0578 ± 0.0013 Å
• b: 8.7727 ± 0.0018 Å
• c: 19.173 ± 0.004 Å
• α: 90°
• β: 94.406 ± 0.005°
• γ: 90°
• Cell volume: 1015.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No