In the title compound, C(22)H(22)ClN(3)O(4)S, which has potential non-steroidal anti-inflammatory activity, the benzo-thia-zine and cyclo-hexenone 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 72.8â (1)°. In the crystal, the mol-ecules form a hydrogen-bonded chain parallel to the a axis due to N-Hâ¯O and N-Hâ¯Cl hydrogen bonds. Neighbouring chains are linked by C-Hâ¯N, C-Hâ¯O and Ï-Ï stacking inter-actions. Hirshfeld surface analysis was used to investigate the importance of the different types of inter-molecular inter-actions whose contributions are: Hâ¯H = 44.7%, Oâ¯H/Hâ¯O = 21.8%, Nâ¯H/Hâ¯N = 11.9%, Câ¯H/Hâ¯C = 9.5%, Clâ¯H/Hâ¯Cl = 7.2%. Parts of the mol-ecule, viz. the phenyl ring and the ethyl side chain, are equally disordered over two sets of sites.
2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1H-benzo[c][1,2]thia-zin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra-hydro-4H-chromene-3-carbo-nitrile: single-crystal X-ray diffraction study and Hirshfeld surface analysis.
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作者:Shyshkina Mariia O, Lega Dmitry A, Goryachiy Volodymyr D, Shemchuk Ludmila M, Levashov Dmitriy V, Shemchuk Leonid A
| 期刊: | Acta Crystallographica Section E: Crystallographic Communications | 影响因子: | 0.500 |
| 时间: | 2021 | 起止号: | 2021 Feb 26; 77(Pt 3):294-297 |
| doi: | 10.1107/S2056989021002085 | ||
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