Information card for entry 7109208

Structure parameters

• Formula: C17 H17 Br N2 O4 S
• Calculated formula: C17 H17 Br N2 O4 S
• SMILES: Br[C@@H]1[C@H](N(S(=O)(=O)c2ccc(N(=O)=O)cc2)CCC1)c1ccccc1
• 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: 7.588 ± 0.002 Å
• b: 10.733 ± 0.003 Å
• c: 10.934 ± 0.003 Å
• α: 90°
• β: 102.039 ± 0.006°
• γ: 90°
• Cell volume: 870.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No