Subha Veerappan, Seethalakshmi Thangaraj, Balakrishnan Thangavelu, Percino M Judith, Venkatesan Perumal
PG and Research Department of Physics, Government Arts College (Autonomous and Affiliated to Bharathidasan University, Tiruchirappalli), Thanthonimalai, Karur-639 005, Tamil Nadu, India.
Crystal Growth Laboratory, PG and Research Department of Physics, Periyar EVR Government College (Autonomous and Affiliated to Bharathidasan University, Tiruchirappalli), Tiruchirappalli-620 023, Tamil Nadu, India.
Acta Crystallogr E Crystallogr Commun. 2022 Jul 12;78(Pt 8):774-778. doi: 10.1107/S2056989022006831. eCollection 2022 Aug 1.
The title salt [systematic name: 4-(2-methoxyphenyl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate], CHNO·CHNO , exhibits secondary nitro-gen atoms (N-H) in the 2-meth-oxy-phenyl-piperazine (2MeOPP) cation, which is protonated with a phenolic hydrogen atom of 3,5-di-nitro-salicylic acid (DNSA). One of the oxygen atoms of the nitro group in the 3,5-di-nitro-salicylate anion is disordered over two orientations with occupancy factors of 0.65 (7) and 0.35 (7) . The 2-meth--oxy-phenyl-piperazinium cation and 3,5-di-nitro-salicylate anion are linked in the asymmetric unit by a bifurcated N-H⋯O hydrogen bond, which formed is between the H atom in the protonated piperazinium unit of the cation and the carb-oxy-lic acid group in the anion. The piperazine ring adopts a chair conformation. The crystal structure features N-H⋯O and C-H⋯O hydrogen bonds inter-actions, which lead to the formation of a sandwich-like arrangement. Hirshfeld surface analysis was used to determine the relative contributions of various inter-molecular inter-actions, indicating that that H⋯O/O⋯H (38. 3%) and H⋯H (31. 8%) contacts are the major contributors.
标题盐[系统名称:4-(2-甲氧基苯基)哌嗪-1-鎓 2-羧基-4,6-二硝基苯酚盐],CHNO·CHNO,在 2-甲氧基苯基哌嗪(2MeOPP)阳离子中存在仲氮原子(N-H),该阳离子与 3,5-二硝基水杨酸(DNSA)的酚羟基氢原子发生质子化反应。3,5-二硝基水杨酸根阴离子中硝基的一个氧原子在两个取向间无序分布,占有率分别为 0.65 (7)和 0.35 (7) 。2-甲氧基苯基哌嗪鎓阳离子和 3,5-二硝基水杨酸根阴离子在不对称单元中通过一个分叉的 N-H⋯O 氢键相连,该氢键形成于阳离子质子化哌嗪单元中的 H 原子与阴离子中的羧酸基团之间。哌嗪环呈椅式构象。晶体结构具有 N-H⋯O 和 C-H⋯O 氢键相互作用,导致形成类似三明治的排列。使用 Hirshfeld 表面分析来确定各种分子间相互作用的相对贡献,表明 H⋯O/O⋯H (38. 3%)和 H⋯H (31. 8%)接触是主要贡献者。