Sathya Udhayasuriyan, Nirmalram Jeyaraman Selvaraj, Gomathi Sundaramoorthy, Dhivya Durairaj, 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 20;78(Pt 6):652-659. doi: 10.1107/S2056989022005278. eCollection 2022 Jun 1.
Two new crystalline salts, namely, hypoxanthinium bromide monohydrate, CHNO·Br·HO () and xanthinium bromide monohydrate, CHNO ·Br·HO (), were synthesized and characterized by single-crystal X-ray diffraction technique and Hirshfeld surface analysis. The hypoxanthinium and xanthinium cations in salts and are both in the oxo-N(9)-H tautomeric form. The crystal packing of the two salts is governed predominantly by N-H⋯O, N-H⋯Br, C-H⋯Br and O-H⋯Br inter-actions described by (9) and (8) synthons. The crystal packing is also consolidated by carbon-yl⋯π inter-actions between symmetry-related hypoxanthinium ( ) cations in salt and xanthinium cations ( ) in salt . The combination of all these inter-actions leads to the formation of wave- and staircase-like architectures in salts and , respectively. The largest contributions to the overall Hirshfeld surface are from Br⋯H/H⋯Br contacts (22.3% in and 25.4% in ) .
合成了两种新的结晶盐，即一水合次黄嘌呤溴化物，CHNO·Br·HO （）和一水合黄嘌呤溴化物，CHNO·Br·HO （），并通过单晶X射线衍射技术和 Hirshfeld 表面分析对其进行了表征。盐 和 中的次黄嘌呤阳离子和黄嘌呤阳离子均处于氧代-N(9)-H互变异构形式。两种盐的晶体堆积主要受 (9) 和 (8) 合成子描述的N-H⋯O、N-H⋯Br、C-H⋯Br和O-H⋯Br相互作用支配。晶体堆积还通过盐 中对称相关的次黄嘌呤阳离子（ ）与盐 中的黄嘌呤阳离子（ ）之间的羰基⋯π相互作用得以巩固。所有这些相互作用的组合分别导致盐 和 中形成波浪状和阶梯状结构。对整体 Hirshfeld 表面贡献最大的是Br⋯H/H⋯Br接触（ 在 中占22.3%，在 中占25.4%）。
