Synthesis, Single Crystal X-Ray, Spectroscopic and Computational (DFT) Studies 2,1-benzothiazine based hydrazone derivatives


2,1-Benzothiazine-4(3H)-one 2,2-dioxide was synthesized through a multistep procedure starting with methyl anthranilate. It was reacted with hydrazine monohydrate to form corresponding hydrazine derivative which was subsequently treated with acetone and cyclopentanone respectively to get benzothiazine based hydrazones.
Both the molecules were crystalized in monoclinic crystal system with P2 1/n and P2 1/c space groups for first and second molecules, respectively. The thiazine ring in both molecules adopted the envelope shape conformation. Moreover, both the structures were stabilized by hydrogen bonding interactions. DFT calculations were performed for the validation of geometric parameters obtained through X-ray diffraction studies.
Moreover, the DFT calculations are also executed for the investigation of reactivities and reactive sites as well.

DOI: 10.1016/j.molstruc.2020.129854