Crystal structure and theoretical study of (2E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(thiophen-2-yl)prop-2-en-1-one

Yesilyurt F.Aydin A.Gul H.Akkurt M.Ozcelik N.2023-04-122023-04-122018-01-01https://hdl.handle.net/20.500.12597/5399In the title compound, C18H19NO3S, the morpholine ring adopts a chair conformation. The thiophene ring forms dihedral angles of 26.04 (9) and 74.07 (10)° with the benzene ring and the mean plane of the morpholine ring, respectively. The molecular conformation is stabilized by an O - H⋯N hydrogen bond. In the crystal, molecules are connected through C - H⋯O hydrogen bonds, forming wave-like layers parallel to the ab plane, which are further linked into a three-dimensional network by C - H⋯π interactions involving the benzene rings and the methylene H atoms of the morpholine rings.truechalcones | Crystal structure | HOMO | LUMO | Mannich bases | quantum-chemical calculation | theoretical studyCrystal structure and theoretical study of (2E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(thiophen-2-yl)prop-2-en-1-oneArticle10.1107/S20569890180084592-s2.0-85049723498