2-氨基-5-氯苯甲酸(1S,2R)-2-羟基-1-甲基-2-苯基乙基吡咯烷盐的晶体结构
Crystal structure of 1-[(1S,2R)-2-hydroxy-1-methyl-2-phenyl-eth-yl]pyrrolidinium 2-amino-5-chloro-benzoate.
作者信息
Li Yunli, Li Zhanjun, Hu Yanjie, Li Wen
机构信息
School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou 450001, People's Republic of China.
Institute of Pharmaceutical Research, Zhengzhou University, Zhengzhou 450001, People's Republic of China, School of Pharmacy, Zhengzhou University, Zhengzhou 450001, People's Republic of China.
出版信息
Acta Crystallogr E Crystallogr Commun. 2015 Jul 17;71(Pt 8):o584-5. doi: 10.1107/S2056989015013389. eCollection 2015 Aug 1.
In the cation of the title mol-ecular salt, C13H20NO(+)·C7H5ClNO2 (-), the five-membered ring adopts a twisted conformation about one of the C-N bonds. The exocyclic N-C bond has an equatorial orientation. The dihedral angle between the five-membered ring (all atoms) and the benzene ring is 76.56 (19)°. In the anion, the dihedral angle between the carboxyl-ate group and the benzene ring is 18.57 (14)°, and an intra-molecular N-H⋯O hydrogen bond closes an S(6) ring. In the crystal, the components are linked by O-H⋯O and N-H⋯O hydrogen bonds, generating [100] chains.
在标题分子盐C₁₃H₂₀NO⁺·C₇H₅ClNO₂⁻的阳离子中，五元环围绕其中一个C-N键采取扭曲构象。环外N-C键具有赤道取向。五元环（所有原子）与苯环之间的二面角为76.56 (19)°。在阴离子中，羧酸根基团与苯环之间的二面角为18.57 (14)°，并且分子内N-H⋯O氢键形成一个S(6)环。在晶体中，各组分通过O-H⋯O和N-H⋯O氢键相连，形成[100]链。
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