Crystal structure and Hirshfeld surface analysis of pinaverium bromide dihydrate

• Published in: Powder diffraction 2024-10, p.1-7
• Main Authors: Chen, Dezhen, Zhou, Wangting, Wei, Yujing, Zhuang, Chenghan, He, Yazheng, Li, Xiaoli, Li, Kaibo, Zhang, Zhaoxia, Zhang, Guoqing
• Format: Article
• Language: English
• ISSN: 0885-7156; 1945-7413
• DOI: 10.1017/S0885715624000423

In the present study, we have discovered and identified a new crystalline form of pinaverium bromide, pinaverium bromide dihydrate (C 26 H 41 BrNO 4 ⋅Br⋅2H 2 O), 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 (C 26 H 41 Br 2 NO 4 ) 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.