Information card for entry 7109209

Structure parameters

• Formula: C17 H18 N2 O5 S
• Calculated formula: C17 H18 N2 O5 S
• SMILES: S(=O)(=O)(N1CCC[C@@H]([C@@H]1O)c1ccccc1)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1CCC[C@H]([C@H]1O)c1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Enantioselective synthesis of 2-substituted and 3-substituted piperidines through a bromoaminocyclization process
• Authors of publication: Ling Zhou; Daniel Weiliang Tay; Jie Chen; Gulice Yiu Chung Leung; Ying-Yeung Yeung
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4412
• a: 14.476 ± 0.007 Å
• b: 7.111 ± 0.004 Å
• c: 16.113 ± 0.008 Å
• α: 90°
• β: 101.412 ± 0.009°
• γ: 90°
• Cell volume: 1625.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No