Information card for entry 4038423

Structure parameters

• Formula: C20 H18 F7 N O3 S
• Calculated formula: C20 H18 F7 N O3 S
• SMILES: S(=O)(=O)(N1[C@H](c2ccc(F)cc2)CC[C@@H]1OC(C(F)(F)F)C(F)(F)F)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](c2ccc(F)cc2)CC[C@H]1OC(C(F)(F)F)C(F)(F)F)c1ccc(cc1)C
• Title of publication: Stereospecific Synthesis of cis-2,5-disubstituted pyrrolidines via N,O-acetals Formed by Hydroamination Cyclization-Hydroalkoxylation of Homopropargylic Sulfonamides in HFIP.
• Authors of publication: Wang, Weilin; Cao, Xiaohui; Xiao, Weiguo; Shi, Xiaoyu; Zuo, Xiaodan; Liu, Lingyan; Chang, Weixing; Li, Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 15.825 ± 0.003 Å
• b: 7.331 ± 0.0015 Å
• c: 18.791 ± 0.004 Å
• α: 90°
• β: 102.94 ± 0.03°
• γ: 90°
• Cell volume: 2124.6 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No