Information card for entry 4036858

Structure parameters

• Formula: C11 H12 Cl N O3
• Calculated formula: C11 H12 Cl N O3
• SMILES: Cl[C@H]1CCO[C@H](C1)c1ccc(N(=O)=O)cc1.Cl[C@@H]1CCO[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: 6.903 ± 0.002 Å
• b: 8.862 ± 0.003 Å
• c: 9.524 ± 0.003 Å
• α: 74.756 ± 0.017°
• β: 84.1 ± 0.02°
• γ: 82.37 ± 0.02°
• Cell volume: 555.7 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No