The asymmetric unit of title compound, C36H27As, contains two crystallographically independent molecules, A and B, with similar conformations. The two phenyl rings of each biphenyl unit are twisted slightly away from each other with dihedral angles of 6.0 (2), 27.7 (3) and 33.4 (2)° in molecule A and 5.7 (3), 27.5 (2) and 33.0 (2)° in molecule B. The As-bonded phenyl rings make dihedral angles of 54.9 (2), 76.0 (2) and 88.2 (2),° with each other in molecule A, and 60.3 (2), 78.1 (2) and 79.5 (2)° in molecule B. In the crystal, the molecules are stacked down the b axis. Weak intermolecular C—H⋯π interactions stabilize the crystal structure. The crystal studied was a racemic twin, the refined ratio of twin components being 0.461 (7):0.539 (7).
S-4-methylbenzyl-β-N-(2-methoxybenzylmethylene)dithiocarbazate ligand, 1, prepared from S-(4-methylbenzyl)dithiocarbazate, was used to produce a novel series of transition metal complexes of the type, [M (L)2] [M = Cu(II) (2), Ni(II) (3), and Zn(II) (4), L = 1]. The ligand and its complexes were investigated by elemental analysis, FTIR, 1H and 13C-NMR, MS spectrometry, and molar conductivity. In addition, single X-ray crystallography was also performed for ligand, 1, and complex 3. The Hirshfeld surface analyses were also performed to know about various bonding interactions in the ligand, 1, and complex 3. The investigated compounds were also tested to evaluate their cytotoxic behaviour. However, complex 2 showed promising results against MCF-7 and MDA-MB-213 cancer cell lines. Furthermore, the interaction of CT-DNA with ligand, 1, and complex 2 was also studied using the electronic absorption method, revealing that the compounds have potential DNA-binding ability via hydrogen bonding and hydrophobic and van der Waals interactions. A molecular docking study of complex 2 was also carried out, which revealed that free binding free energy value was −7.39 kcal mol−1.
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