Exploration of Weak Interactions in Penta-Substituted Cyclohexanol: Crystal Structure and DFT study

During attempts to produce penta-substituted cyclohexanol involving weak interactions, we have crystallized A [where, A = (1S,2S,3R,4S,6S)-2,6-bis(4-bromrophenyl)-4-hydroxy-4-(pyridin- 2-yl)cyclohexane-1,3-diyl)-bis(pyridin-2-ylmethanone)] in DMF-water (1 : 1) solvent mixture with the P-1 space group. Interestingly, in this class of compound, weak interactions have not been explored elaborately in the literature. Herein, we have investigated various types of weak interactions like π · · · π interaction, C–H · · · π interaction, Br· · · Br interaction and H-bonding interaction. These types of non-covalent interactions attribute to the supramolecular framework in the crystal packing of the studied molecule. In addition, the composition of the organic molecule A is confirmed from Single crystal X-ray structure and then performed the theoretical geometry optimization (DFT study) on it.