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1-甲基-4-(2-甲基-10-苯并[]噻吩并[2,3-][1,4]二氮杂卓-4-基)哌嗪-1-鎓 2,5-二羟基苯甲酸丙-2-醇单溶剂合物的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10-benzo[]thieno[2,3-][1,4]diazepin-4-yl)piperazin-1-ium 2,5-di-hydroxy-benzoate propan-2-ol monosolvate.

作者信息

Natchimuthu V, Sharmila N, Ravi S

机构信息

Department of Physics, M.Kumarasamy College of Engineering, Karur 639113, Tamil Nadu, India.

Department of Physics, Shrimati Indira Gandhi College, Tiruchirappalli 620 002, Tamilnadu, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2020 Jun 30;76(Pt 7):1168-1172. doi: 10.1107/S205698902000818X. eCollection 2020 Jul 1.

DOI:10.1107/S205698902000818X
PMID:32695474
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7336797/
Abstract

The asymmetric unit of the title salt, CHNS·CHO ·CHOH, consists of an olanzapinium cation, an independent 2,5-di-hydroxy-benzoate anion and a solvent isopropyl alcohol mol-ecule. The central seven-membered heterocycle is in a boat conformation, while the piperazine ring displays a distorted chair conformation. The dihedral angle between the benzene and thiene rings flanking the diazepine ring is 52.58 (19)°. In the crystal, the anions and cations are connected by N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional network.

摘要

标题盐CHNS·CHO·CHOH的不对称单元由一个奥氮平阳离子、一个独立的2,5-二羟基苯甲酸根阴离子和一个溶剂异丙醇分子组成。中心的七元杂环呈船式构象，而哌嗪环呈扭曲的椅式构象。苯并二氮杂卓环两侧的苯环和噻吩环之间的二面角为52.58 (19)°。在晶体中，阴离子和阳离子通过N-H⋯O和O-H⋯O氢键相连，形成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/bd6ca3361d9d/e-76-01168-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/7feced5c4551/e-76-01168-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/a6826490aa46/e-76-01168-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/75db4a4896db/e-76-01168-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/1174b1f2543e/e-76-01168-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/4a91bff14063/e-76-01168-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/74d003a49a9c/e-76-01168-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/bd6ca3361d9d/e-76-01168-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/7feced5c4551/e-76-01168-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/a6826490aa46/e-76-01168-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/75db4a4896db/e-76-01168-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/1174b1f2543e/e-76-01168-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/4a91bff14063/e-76-01168-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/74d003a49a9c/e-76-01168-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/105d/7336797/bd6ca3361d9d/e-76-01168-fig7.jpg

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