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Title: 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
Authors: Shyshkina, M. O.
Lega, D. A.
Goryachiy, V. D.
Shemchuk, L. M.
Levashov, D. V.
Shemchuk, L. A.
Шишкіна, М. О.
Лега, Д. А.
Горячий, В. Д.
Шемчук, Л. М.
Левашов, Д. В.
Шемчук, Л. А.
Keywords: 1H-benzo[c][1,2]thiazine;2,2- dioxide;4H-pyran;multicomponent reaction;molecular structure;crystal structure;Hirshfeld surface analysis
Issue Date: 2021
Bibliographic description (Ukraine): 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 / M. O. Shyshkina, D. A. Lega, V. D. Goryachiy, L. M. Shemchuk, D. V. Levashov, L. A. Shemchuk // Acta Cryst. - 2021. - E77. - P. 294-297.
Abstract: In the title compound, C22H22ClN3O4S, which has potential non-steroidal antiinflammatory 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—HO and N—HCl hydrogen bonds. Neighbouring chains are linked by C—HN, C—HO and – stacking interactions. Hirshfeld surface analysis was used to investigate the importance of the different types of intermolecular interactions whose contributions are: HH = 44.7%, OH/HO = 21.8%, NH/HN = 11.9%, CH/HC = 9.5%, ClH/HCl = 7.2%. Parts of the molecule, viz. the phenyl ring and the ethyl side chain, are equally disordered over two sets of sites.
Appears in Collections:Наукові публікації кафедри фармацевтичної хімії

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