Title of article :
2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1H-benzo[c][1,2]thia­zin-3-yl)-7,7-di­methyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbo­nitrile: single-crystal X-ray diffraction study and Hirshfeld surface analysis
Author/Authors :
Shyshkina, Mariia O. SSI Institute for Single Crystals NAS of Ukraine, Ukraine , Lega, Dmitry A. National University of Pharmacy, Ukraine , Goryachiy, Volodymyr D. National University of Pharmacy, Ukraine , Shemchuk, Ludmila M. National University of Pharmacy, Ukraine , Levashov, Dmitriy V. National University of Pharmacy, Ukraine , Shemchuk, Leonid A. National University of Pharmacy, Ukraine
Pages :
11
From page :
1
To page :
11
Abstract :
In the title compound, C22H22ClN3O4S, which has potential non-steroidal anti-inflammatory activity, the benzo­thia­zine and cyclo­hexenone rings both adopt a distorted sofa conformation while the 4H-pyrane ring adopts a very flattened sofa conformation. The two bicyclic fragments are skewed to each other, with the dihedral angle between their least-squares planes being 72.8 (1)°. In the crystal, the mol­ecules form a hydrogen-bonded chain parallel to the a axis due to N—H⋯O and N—H⋯Cl hydrogen bonds. Neighbouring chains are linked by C—H⋯N, C—H⋯O and π–π stacking inter­actions. Hirshfeld surface analysis was used to investigate the importance of the different types of inter­molecular inter­actions whose contributions are: H⋯H = 44.7%, O⋯H/H⋯O = 21.8%, N⋯H/H⋯N = 11.9%, C⋯H/H⋯C = 9.5%, Cl⋯H/H⋯Cl = 7.2%. Parts of the mol­ecule, viz. the phenyl ring and the ethyl side chain, are equally disordered over two sets of sites.
Keywords :
Hirshfeld surface analysis , crystal structure , mol­ecular structure , multicomponent reaction , 4H-pyran , 2,2-dioxide , 1H-benzo[c][1,2]thia­zine
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
Serial Year :
2021
Full Text URL :
Record number :
2622245
Link To Document :
بازگشت