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()-4-(3-羧基-1-乙基-6,8-二氟-4-氧代-1,4-二氢喹啉-7-基)-2-甲基哌嗪-1-鎓 3-羧基-5-氟苯甲酸盐的晶体结构

Crystal structure of ()-4-(3-carb-oxy-1-ethyl-6,8-di-fluoro-4-oxo-1,4-di-hydro-quinolin-7-yl)-2-methyl-piperazin-1-ium 3-carb-oxy-5-fluoro-benzoate.

作者信息

Feng Sheng, Zhu Gui-Liang, Sun Jia-Jia, Chen Chen, Zhang Zhi-Hui

机构信息

School of Environmental and Safety Engineering, Changzhou University, Changzhou, 213164, People's Republic of China.

Jiangsu Key Laboratory of Advanced Catalytic Materials and Technology, Changzhou, University, Changzhou 213164, People's Republic of China.

出版信息

Acta Crystallogr E Crystallogr Commun. 2019 Jan 1;75(Pt 1):68-70. doi: 10.1107/S2056989018016961.

DOI:10.1107/S2056989018016961
PMID:30713736
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6323884/
Abstract

In the title organic salt, CHFNO ·CHFO , proton transfer leads to one protonated lomefloxacin mol-ecule (HLf) and one 3-carb-oxy-5-fluoro-benzoate (5-F-Hip) anion in the asymmetric unit. The HLf cation is bent, with a dihedral angle of 38.3 (1)° between the quinoline ring and the piperazinium moiety. In the crystal, two kinds of N-H⋯O and O-H⋯O hydrogen-bonded chains cross-link each other to produce a three-dimensional network structure that is additionally stabilized by weak C-H⋯O and C-H⋯F hydrogen bonds, as well as π-π inter-actions. The methyl group attached to the piperazinium ring is disordered over two sets of sites [refined ratio: 0.645 (5):0.335 (5)], indicating the presence of both enanti-omers of the cation in the structure.

摘要

在标题有机盐CHFNO·CHFO中,质子转移导致不对称单元中一个质子化的洛美沙星分子(HLf)和一个3 - 羧基 - 5 - 氟苯甲酸盐(5 - F - Hip)阴离子。HLf阳离子呈弯曲状,喹啉环与哌嗪鎓部分之间的二面角为38.3 (1)°。在晶体中,两种N - H⋯O和O - H⋯O氢键链相互交联,形成三维网络结构,该结构还通过弱C - H⋯O和C - H⋯F氢键以及π - π相互作用得到进一步稳定。连接在哌嗪环上的甲基在两组位置上无序分布[精修比例:0.645 (5):0.335 (5)],表明结构中阳离子的两种对映体均存在。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a449/6323884/8860a14a0e42/e-75-00068-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a449/6323884/b41feb6ce372/e-75-00068-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a449/6323884/8860a14a0e42/e-75-00068-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a449/6323884/b41feb6ce372/e-75-00068-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a449/6323884/8860a14a0e42/e-75-00068-fig2.jpg

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