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4-hydroxy-2H-1,2-benzothiazine-3-carbohydrazide 1,1-dioxide-oxalohydrazide (1:1): X-ray structure and DFT calculations |
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| Authors: | M N Arshad O ?ahin M Zia-ur-Rehman I U Khan A M Asiri H M Rafique |
| Institution: | 12022. Department of Chemistry & Center of Excellence for Advanced Materials Research (CEAMR) Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia 22022. Scientific and Technological Research Application and Research Center, Sinop University, Sinop, Turkey 32022. Applied Chemistry Research Center, PCSIR, Laboratories Complex, Ferozpur Road, Lahore, Pakistan 42022. Materials Chemistry Laboratory, Department of Chemistry, GC University, Lahore, Pakistan 52022. X-ray diffraction and Crystallography Laboratory, Department of Physics, School of Physical Sciences, University of the Punjab, Lahore, Pakistan |
| Abstract: | The title compound, 4-hydroxy-2H-1,2-benzothiazine-3-carbohydrazide 1,1-dioxide-oxalohydrazide (1:1), is determined using X-ray diffraction techniques and the molecular structure is also optimized at the B3LYP/6-31G(d,p) level using density functional theory (DFT). The asymmetric unit consists of four independent molecules. The oxalohydrazide molecules have the centre of symmetry at the mid-point of the central C-C bond. Each thiazine ring adopts a half-chair conformation. Intermolecular C-H...O, N-H...O and N-H...N hydrogen bonds produce R 2 2 (10), R 2 2 (13), R 3 3 (12) and R 3 3 (15) rings, which lead to one-dimensional polymeric chains. An extensive three-dimensional supramolecular network of N-H...N, N-H...O, C-H...O and O-H...O hydrogen bonds is responsible for crystal structure stabilization. |
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