Abstract A detailed structural analysis has been carried out on the monohydrate of (E)-3-(2-hydroxy-5-methoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one, 1·H 2 O. The molecule, 1, shows a small deviation from planarity with an interplanar angle between the phenyl groups of 13.32(6)°. Classical O–H⋯O hydrogen bonds involving the water molecule play significant roles in determining the overall structure. The chalcone molecules in the structure are linked directly by C–H⋯O and off-set face-to-face π⋯π intermolecular interactions, as well as indirectly via interactions involving the water molecule in an elaborate spiralling hydrogen bonding scheme. The relative contributions of various intermolecular contacts were investigated using Hirshfeld surface analysis and the associated two dimensional fingerprint plots. Pairs of molecules were identified in the crystal structure using the Pixel method. The Pixel lattice energy calculations revealed that the dispersion and the Coulombic components were the major contributors to the packing stabilization. Comparisons were made between the structures of 1·H 2 O and hydroxylated (E)-3-(2-hydroxyphenyl)-1-phenyl-prop-2-en-1-one derivatives, in particular in regards to the participation of π interactions.

中文翻译：

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(E)-3-(2-羟基-5-甲氧基苯基)-1-(2-羟基-4-甲氧基苯基)prop-2-en-1-one的一水合物的晶体结构、Hirshfeld表面分析和像素计算： π相互作用的发生

摘要 对(E)-3-(2-羟基-5-甲氧基苯基)-1-(2-羟基-4-甲氧基苯基)prop-2-en-1-one的一水合物进行了详细的结构分析， 1·H 2 O。分子1显示出与平面性的小偏差，苯基之间的面间角为13.32(6)°。涉及水分子的经典 O-H⋯O 氢键在决定整体结构方面起着重要作用。结构中的查耳酮分子通过 C–H⋯O 和抵消的面对面 π⋯π 分子间相互作用直接连接，以及通过复杂的螺旋氢键方案中的水分子相互作用间接连接。使用 Hirshfeld 表面分析和相关的二维指纹图研究了各种分子间接触的相对贡献。使用像素方法在晶体结构中识别分子对。像素晶格能量计算表明色散和库仑分量是堆积稳定性的主要贡献者。比较了1·H 2 O和羟基化(E)-3-(2-羟基苯基)-1-苯基-prop-2-en-1-one衍生物的结构，特别是π的参与相互作用。