Information card for entry 4036854

Structure parameters

• Formula: C18 H19 Cl2 N O2 S
• Calculated formula: C18 H19 Cl2 N O2 S
• SMILES: S(=O)(=O)(N1[C@H](C[C@H](Cl)CC1)c1ccc(Cl)cc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](C[C@@H](Cl)CC1)c1ccc(Cl)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: 9.3985 ± 0.0019 Å
• b: 9.9 ± 0.002 Å
• c: 10.611 ± 0.002 Å
• α: 76.87 ± 0.03°
• β: 83.63 ± 0.03°
• γ: 74 ± 0.03°
• Cell volume: 923 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No