Information card for entry 4036855

Structure parameters

• Formula: C18 H19 Br N2 O4 S
• Calculated formula: C18 H19 Br N2 O4 S
• SMILES: Br[C@@H]1CCN(S(=O)(=O)c2ccc(cc2)C)[C@H](C1)c1ccc(N(=O)=O)cc1.Br[C@H]1CCN(S(=O)(=O)c2ccc(cc2)C)[C@@H](C1)c1ccc(N(=O)=O)cc1
• 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: 6.4043 ± 0.0013 Å
• b: 7.3316 ± 0.0015 Å
• c: 19.67 ± 0.004 Å
• α: 92.49 ± 0.03°
• β: 92.8 ± 0.03°
• γ: 91.6 ± 0.03°
• Cell volume: 921.2 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 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: 0.0996
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No