Information card for entry 7152970

Structure parameters

• Formula: C20 H25 N O3 S
• Calculated formula: C20 H23 N O3 S
• SMILES: S(=O)(=O)(N[C@@H]1c2ccccc2C=C[C@H]1OC(C)C)c1ccc(cc1)C.S(=O)(=O)(N[C@H]1c2ccccc2C=C[C@@H]1OC(C)C)c1ccc(cc1)C
• Title of publication: Iridium-catalyzed asymmetric ring-opening of azabicyclic alkenes with alcohols.
• Authors of publication: Yang, Dingqiao; Xia, Jiuyun; Long, Yuhua; Zeng, Zhongyi; Zuo, Xiongjun; Wang, Sanyong; Li, Chunrong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 29
• Pages of publication: 4871 - 4881
• a: 9.807 ± 0.005 Å
• b: 13.026 ± 0.006 Å
• c: 14.561 ± 0.007 Å
• α: 90°
• β: 96.029 ± 0.008°
• γ: 90°
• Cell volume: 1849.8 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2585
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No