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A detailed exploration of crystal packing of two adamantane-isothiourea hybrid derivatives along with a known closely related structure has been performed to delineate the effect of halogen substituents and the role of weak intermolecular interactions in their supramolecular architectures. The adamantane-isothiourea hybrid derivatives used in the present study are ( Z )-3-(Adamantan-1-yl)- S -(4-bromobenzyl)-1-phenylisothiourea ( 1 ), C 24 H 27 BrN 2 S and ( Z )-3-(Adamantan-1-yl)- S -(4-bromobenzyl)-1-(3-chlorophenyl)isothiourea ( 2 ), C 24 H 26 BrClN 2 S, characterized by X-ray crystallography. The X-ray structures revealed that the molecular conformation of  1  and  2  are different and stabilized by intramolecular C–H···N interactions. In addition, a short intramolecular H···H contact is formed in  2 . The Hirshfeld surface analysis was used to delineate the nature of different intermolecular interactions and their contributions toward crystal packing. The quantitative analysis of strengths of molecular dimers existed in  1  and  2  has been performed using the PIXEL method. The electrostatic potential map clearly revealed nature and strength of σ-holes at Br and Cl atoms. The topological analysis was used to characterize the nature and the strength of various intermolecular interactions including the type I Br···Br contact. Interestingly, all the H–H bonding observed in  1  and  2  show closed-shell in nature. Further, an  in-vitro  antimicrobial activity studies suggest that the title compounds exhibited potent antibacterial activity against all the tested Gram-positive bacterial strains and Gram-negative  Escherichia coli . Compound  2  showed marked anti-proliferative activity against MCF-7 and HeLa cell lines. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

X-ray and theoretical investigation of ( Z )-3-(adamantan-1-yl)-1-(phenyl or 3-chlorophenyl)- S -(4-bromobenzyl)isothioureas: an exploration involving weak non-covalent interactions, chemotherapeutic activities and QM/MM binding energy