Gutiérrez Eduardo L, Russo Marcos G, Narda Griselda E, Brusau Elena V, Ayala Alejandro P, Ellena Javier
Instituto de Investigaciones en Tecnología Química (INTEQUI CONICET-UNSL) Área de Química Orgánica Facultad de Química Bioquímica y Farmacia Universidad Nacional de San Luis (UNSL) D5700APC San Luis Argentina.
Departamento de Física Universidade Federal do Ceará (UFC) 60440-900 Fortaleza CE Brazil.
Acta Crystallogr E Crystallogr Commun. 2025 Feb 4;81(Pt 3):195-199. doi: 10.1107/S2056989025000714. eCollection 2025 Mar 1.
A new mebendazolium di-hydrogen phosphate phospho-ric acid solid material was obtained and characterized by single-crystal X-ray diffraction and complementary solid-state techniques {systematic name: 5-benzoyl-2-[(meth-oxy-carbon-yl)amino]-1-1,3-benzo-diazol-3-ium di-hydrogen phosphate-phos-pho-ric acid (1/1), CHNO ·HPO ·HPO}. Structure solution confirmed proton transfer from phospho-ric acid towards the basic imidazole ring of mebendazole. The mebendazolium cation and the di-hydrogen phosphate anion assemble in the solid state in a cyclic hydrogen-bond-driven supra-molecular motif, as observed in all mebendazolium/oxyanions structures reported in the literature. This salt crystallizes in the monoclinic 2/ (No. 14) space group. A detailed study of the crystal structure performed by atom-to-atom and global Hirshfeld surface analysis indicates that several hydrogen bonds act as the main inter-molecular inter-actions stabillizing the material. The new material is stable up to 458 K.
获得了一种新的磷酸氢苯并咪唑鎓 - 磷酸固体材料，并通过单晶X射线衍射和补充固态技术对其进行了表征{系统名称：5 - 苯甲酰基 - 2 - [(甲氧基 - 羰基)氨基] - 1,3 - 苯并二唑 - 3 - 鎓磷酸氢盐 - 磷酸(1/1)，C₁₅H₁₃N₃O₄·H₂PO₄·H₃PO₄}。结构解析证实了质子从磷酸向苯并咪唑的碱性咪唑环转移。如文献报道的所有苯并咪唑鎓/含氧阴离子结构中所观察到的那样，苯并咪唑鎓阳离子和磷酸氢根阴离子在固态中以环状氢键驱动的超分子基序组装。该盐在单斜晶系P2₁/c（编号14）空间群中结晶。通过原子对原子和全局 Hirshfeld 表面分析对晶体结构进行的详细研究表明，几个氢键作为稳定该材料的主要分子间相互作用。这种新材料在高达458 K的温度下是稳定的。
