In this work, we explored the role of non-covalent interactions in the crystal structure of the cesium benzilate monohydrate, Cs[C14H11O3]·H2O. Our main findings reveal that the cesium ion forms a unique coordination environment, significantly influencing the crystal's structure through metal ion-benzilate and hydrogen bonding interactions. This environment is distinct from those observed in lithium and potassium benzilate salts, highlighting the specific influence of the cesium ion. Our approach combined experimental X-ray crystallography with theoretical calculations, including density functional theory (DFT) and electron density analyses, to investigate the crystal structure and its interactions. These methods allowed us to precisely characterize the types and strengths of non-covalent interactions present in the crystal. The results of this work enhance our understanding of the critical role of non-covalent bonding in the formation of crystal structures in metal-organic compounds.