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Crystal structure and Hirshfeld surface analysis of pinaverium bromide dihydrate

Published online by Cambridge University Press:  31 October 2024

Dezhen Chen Open the ORCID record for Dezhen Chen [Opens in a new window] ,
Wangting Zhou ,
Yujing Wei ,
Chenghan Zhuang ,
Yazheng He ,
Xiaoli Li ,
Kaibo Li ,
Zhaoxia Zhang  and
Guoqing Zhang
Dezhen Chen
Affiliation:
School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, People's Republic of China
Wangting Zhou
Affiliation:
School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, People's Republic of China
Yujing Wei
Affiliation:
School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, People's Republic of China
Chenghan Zhuang
Affiliation:
Zhejiang Apeloa Jiayuan Pharmaceutical Co., Ltd, Dongyang 322118, People's Republic of China
Yazheng He
Affiliation:
Zhejiang Apeloa Jiayuan Pharmaceutical Co., Ltd, Dongyang 322118, People's Republic of China
Xiaoli Li
Affiliation:
Zhejiang Apeloa Jiayuan Pharmaceutical Co., Ltd, Dongyang 322118, People's Republic of China
Kaibo Li
Affiliation:
Zhejiang Apeloa Jiayuan Pharmaceutical Co., Ltd, Dongyang 322118, People's Republic of China
Zhaoxia Zhang*
Affiliation:
School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, People's Republic of China
Guoqing Zhang
Affiliation:
School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, People's Republic of China
*
a)Author to whom correspondence should be addressed. Electronic mail: zhangzx@zstu.edu.cn
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Abstract

In the present study, we have discovered and identified a new crystalline form of pinaverium bromide, pinaverium bromide dihydrate (C26H41BrNO4⋅Br⋅2H2O), whose single crystals can be obtained by recrystallization from a mixture of water and acetonitrile at room temperature. The obtained crystals were characterized by X-ray single-crystal diffraction, and their crystal structure was also solved based on X-ray single-crystal diffraction data. The results show that the final pinaverium bromide dihydrate model contains an asymmetric unit of one pinaverium bromide (C26H41Br2NO4) molecule and two water molecules that combine with the bromine ion through O–H⋯O and O–H⋯Br hydrogen bonds. Then, the adjacent pinaverium bromide dihydrates are linked by O–H⋯O, O–H⋯Br, and C–H⋯O hydrogen bonds. On the other hand, the experimentally obtained X-ray powder diffraction pattern is in good agreement with the simulated diffraction pattern from their single-crystal data, confirming the correctness of the crystal structure. Hirshfeld surface analysis was employed to understand and visualize the packing patterns, indicating that the H⋯H interaction is the main acting force in the crystal stacking of pinaverium bromide dihydrate.

Keywords

pinaverium bromideantispasmodic agentdihydratecrystal structureHirshfeld surface

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Type
New Diffraction Data
Information
Powder Diffraction , Volume 40 , Issue 1 , March 2025 , pp. 82 - 88
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Copyright
© The Author(s), 2024. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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