Information card for entry 4036856

Structure parameters

• Formula: C17 H26 I N O2 S
• Calculated formula: C17 H26 I N O2 S
• SMILES: I[C@H]1CCN(S(=O)(=O)c2ccc(cc2)C)[C@@H](C1)CCCCC.I[C@@H]1CCN(S(=O)(=O)c2ccc(cc2)C)[C@H](C1)CCCCC
• 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: 14.265 ± 0.003 Å
• b: 13.867 ± 0.003 Å
• c: 9.5232 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1883.8 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No