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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >A 2:1 co-crystal of p-nitro-benzoic acid and N,N′-bis-(pyridin-3-ylmeth-yl)ethanedi-amide: crystal structure and Hirshfeld surface analysis
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A 2:1 co-crystal of p-nitro-benzoic acid and N,N′-bis-(pyridin-3-ylmeth-yl)ethanedi-amide: crystal structure and Hirshfeld surface analysis

机译：对硝基苯甲酸和N，N'-双-（吡啶-3-基甲基-基）乙二酰胺的2：1共晶体：晶体结构和Hirshfeld表面分析

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摘要

The title 2:1 co-crystal, 2C7H5NO4·C14H14N4O2, in which the complete di-amide mol-ecule is generated by crystallographic inversion symmetry, features a three-mol-ecule aggregate sustained by hydroxyl-O—H?N(pyrid-yl) hydrogen bonds. The p-nitro-benzoic acid mol-ecule is non-planar, exhibiting twists of both the carb-oxy-lic acid and nitro groups, which form dihedral angles of 10.16?(9) and 4.24?(4)°, respectively, with the benzene ring. The di-amide mol-ecule has a conformation approximating to a Z shape, with the pyridyl rings lying to either side of the central, almost planar di-amide residue (r.m.s. deviation of the eight atoms being 0.025??), and forming dihedral angles of 77.22?(6)° with it. In the crystal, three-mol-ecule aggregates are linked into a linear supra-molecular ladder sustained by amide-N—H?O(nitro) hydrogen bonds and orientated along [10-4]. The ladders are connected into a double layer via pyridyl- and benzene-C—H?O(amide) inter-actions, which, in turn, are connected into a three-dimensional architecture via π–π stacking inter-actions between pyridyl and benzene rings [inter-centroid distance = 3.6947?(8)??]. An evaluation of the Hirshfeld surfaces confirm the importance of inter-molecular inter-actions involving oxygen atoms as well as the π–π inter-actions.
机译：标题为2：1的共晶2C7H5NO4·C14H14N4O2，其中的全部二酰胺分子依结晶对称性生成，其特征在于由羟基-OH-H？N（吡啶yl）氢键。对硝基苯甲酸分子泡是非平面的，表现出碳氧-羟基酸和硝基的扭曲，分别形成二面角为10.16°（9）和4.24°（4）°。与苯环。二酰胺分子具有近似Z形的构象，吡啶基环位于中心的几乎平面的二酰胺残基的两侧（八个原子的均方根偏差为0.025？），并形成二面体与它的角度为77.22？（6）°。在晶体中，三摩尔共聚体连接成由酰胺-NH-OH（硝基）氢键维持并沿[10-4]取向的线性超分子阶梯。梯形结构通过吡啶基和苯-CH 3 O（酰胺）相互作用连接成双层，而后者又通过吡啶基和苯基之间的π-π堆积相互作用连接成三维结构。苯环[质心间距离= 3.6947？（8）??]。对Hirshfeld表面的评估证实了涉及氧原子的分子间相互作用以及π-π相互作用的重要性。

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