Sathya Udhayasuriyan, Nirmalram Jeyaraman Selvaraj, Gomathi Sundaramoorthy, Perdih Franc, Jegan Jennifer Samson, Abdul Razak Ibrahim
Centre for Research and Development, PRIST Deemed to be University, Thanjavur 613 403, Tamil Nadu, India.
Department of Chemistry, Periyar Maniammai Institute of Science and Technology, Thanjavur 613 403, Tamil Nadu, India.
Acta Crystallogr E Crystallogr Commun. 2022 May 13;78(Pt 6):574-583. doi: 10.1107/S2056989022004753. eCollection 2022 Jun 1.
Two salts of 1,9-di-hydro-purin-6-one (hypoxanthine), namely, 6-oxo-1,9-di-hydro-purin-7-ium 5-sulfosalicylate dihydrate, CHNO·CHOS·2HO, (), and 6-oxo-1,9-di-hydro-purin-7-ium perchlorate monohydrate, CHNO·ClO ·HO, (), have been synthesized and characterized using single-crystal X-ray diffraction and Hirshfeld analysis. In both salts, the hypoxanthine mol-ecule is protonated at the N7 position of the purine ring. In salt (), the cation and anion are connected through N-H⋯O inter-actions. The protonated hypoxanthine cations of salt () form base pairs with another symmetry-related hypoxanthine cation through N-H⋯O hydrogen bonds with an (8) ring motif, while in salt (), the hypoxanthine cations are paired through a water mol-ecule N-H⋯O and O-H⋯N hydrogen bonds with an (11) ring motif. The packings within the crystal structures are stabilized by π-π stacking inter-actions in salt () and C-O⋯π inter-actions in salt (). The combination of several inter-actions leads to the formation of supra-molecular sheets extending parallel to (010) in salts () and (). Hirshfeld surface analysis and fingerprint plots reveal that O⋯H/H⋯O contacts play the major role in the crystal packing of each of the salts, with a 54.1% contribution in salt () and 62.3% in salt ().
已合成了1,9 - 二氢嘌呤 - 6 - 酮（次黄嘌呤）的两种盐，即6 - 氧代 - 1,9 - 二氢嘌呤 - 7 - 鎓5 - 磺基水杨酸盐二水合物，CHNO·CHOS·2HO，（），以及6 - 氧代 - 1,9 - 二氢嘌呤 - 7 - 鎓高氯酸盐一水合物，CHNO·ClO·HO，（），并使用单晶X射线衍射和 Hirshfeld分析对其进行了表征。在这两种盐中，次黄嘌呤分子在嘌呤环的N7位置被质子化。在盐（）中，阳离子和阴离子通过N - H⋯O相互作用相连。盐（）的质子化次黄嘌呤阳离子通过具有（8）环模式的N - H⋯O氢键与另一个对称相关的次黄嘌呤阳离子形成碱基对，而在盐（）中，次黄嘌呤阳离子通过水分子的N - H⋯O和O - H⋯N氢键以（11）环模式配对。晶体结构中的堆积通过盐（）中的π - π堆积相互作用和盐（）中的C - O⋯π相互作用得以稳定。几种相互作用的组合导致在盐（）和（）中形成平行于（010）延伸的超分子片层。Hirshfeld表面分析和指纹图谱表明，O⋯H/H⋯O接触在每种盐的晶体堆积中起主要作用，在盐（）中的贡献为54.1%，在盐（）中的贡献为62.3%。
