Information card for entry 4036857

Structure parameters

• Formula: C18 H19 F2 N O2 S
• Calculated formula: C18 H19 F2 N O2 S
• SMILES: S(=O)(=O)(N1CC[C@@H](F)C[C@@H]1c1ccc(F)cc1)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@H](F)C[C@H]1c1ccc(F)cc1)c1ccc(cc1)C
• Title of publication: Preparation of trans-2-Substituted-4-halopiperidines and cis-2-Substituted-4-halotetrahydropyrans via AlCl3-Catalyzed Prins Reaction.
• Authors of publication: Liu, Gong-Qing; Cui, Bin; Xu, Rong; Li, Yue-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 5144 - 5161
• a: 12.814 ± 0.003 Å
• b: 9.4243 ± 0.0019 Å
• c: 14.152 ± 0.003 Å
• α: 90°
• β: 95.24 ± 0.03°
• γ: 90°
• Cell volume: 1701.9 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No