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氯化小檗碱的一种新假多晶型物：晶体结构与 Hirshfeld 表面分析

A new pseudopolymorph of berberine chloride: crystal structure and Hirshfeld surface analysis.

作者信息

Kornilova Tatiana, Glebov Viktor, Castañeda Raúl, Timofeeva Tatiana V

机构信息

New Mexico Highlands University, 1005 Diamond Ave., Las Vegas NM, 87701, USA.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 Apr 5;78(Pt 5):468-472. doi: 10.1107/S2056989022003309. eCollection 2022 May 1.

DOI:10.1107/S2056989022003309
PMID:35547800
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9069517/
Abstract

A new pseudopolymorph of berberine, 9,10-dimeth-oxy-5,6-di-hydro-2-7λ-[1,3]dioxolo[4,5-]iso-quinolino-[3,2-]isoquinolin-7-ylium chloride methanol monosolvate, CHNO ·Cl·CHOH, was obtained during co-crystallization of berberine chloride with malonic acid from methanol. The berberine cations form dimers, which are further packed in stacks. The title structure was compared with other reported solvates of berberine chloride: its dihydrate, tetra-hydrate, and ethanol solvate hemihydrate. Hirshfeld analysis was performed to show the inter-molecular inter-actions in the crystal structure of the title compound, and its fingerprint plots were compared with those of the already studied solvates.

摘要

在氯化小檗碱与丙二酸从甲醇中共结晶过程中，得到了一种新的小檗碱假多晶型物，即9,10 - 二甲氧基 - 5,6 - 二氢 - 2 - 7λ - [1,3]二氧杂环戊烯并[4,5 - ]异喹啉并[3,2 - ]异喹啉 - 7 - 鎓氯化物甲醇单溶剂合物，CHNO·Cl·CHOH。小檗碱阳离子形成二聚体，这些二聚体进一步堆积成层。将该标题结构与其他已报道的氯化小檗碱溶剂合物进行了比较：其二水合物、四水合物和乙醇溶剂合物半水合物。进行了 Hirshfeld 分析以展示标题化合物晶体结构中的分子间相互作用，并将其指纹图谱与已研究的溶剂合物的指纹图谱进行了比较。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c334/9069517/b6ec2b0da160/e-78-00468-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c334/9069517/7267f9eea66d/e-78-00468-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c334/9069517/169c1a816aa6/e-78-00468-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c334/9069517/12c9dc1d5dd8/e-78-00468-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c334/9069517/b6ec2b0da160/e-78-00468-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c334/9069517/7267f9eea66d/e-78-00468-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c334/9069517/169c1a816aa6/e-78-00468-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c334/9069517/12c9dc1d5dd8/e-78-00468-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c334/9069517/b6ec2b0da160/e-78-00468-fig4.jpg

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