Using the intrinsic phase technique and single crystal X-ray diffraction data, the crystal structure of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid was determined. The chemical crystallizes in an orthorhombic crystal structure with a space group of Pbca. Within the molecule's unit cell, there are four conformers per asymmetric unit. These conformers are located throughout the whole length of beta helices (Helliwell, 2020). From the structural data, Hirshfeld surfaces and their related two-dimensional fingerprint diagrams were created, enabling an analysis of the chemical interactions that contribute the most to crystal packing. Thus, it was possible to determine that H…H connections contribute the most to the total surface (34,8%), followed by OH/HO interactions (27%) and CH/HC interactions (11%). The interaction energy networks were also calculated at the DFT/B3LYP/6–31G(d, p) level. This allowed for the measurement of the energy contributions of each component. It was found that the crystalline packing of this molecule is significantly influenced by dispersion interactions (-57.5 kJ/mol).

利用本征相技术和单晶X射线衍射数据，确定了2-E-((4-羟基苯基)二氮烯基)苯甲酸的晶体结构。该化学物质以具有 Pbca 空间群的斜方晶体结构结晶。在分子的晶胞内，每个不对称单元有四个构象异构体。这些构象异构体遍布整个β螺旋长度（Helliwell，2020）。根据结构数据，创建了赫什菲尔德表面及其相关的二维指纹图，从而能够分析对晶体堆积影响最大的化学相互作用。因此，可以确定 H…H 连接对总表面的贡献最大 (34.8%)，其次是 OH/H2O 相互作用 (27%) 和 CH/HC 相互作用 (11%)。相互作用能量网络也在 DFT/B3LYP/6–31G(d, p) 水平上进行了计算。这样就可以测量每个组件的能量贡献。研究发现，该分子的晶体堆积受到色散相互作用的显着影响（-57.5 kJ/mol）。