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

Acta Crystallographica Section E: Crystallographic Communications

Aydin, A.¹  Yesilyurt, F.²  Akkurt, M.³  Gul, H.I.⁴ 

[1] Department of Mathematics and Science Education, Faculty of Education, Kastamonu University, 37200 Kastamonu, Turkey;Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Atatrk University, 25240 Erzurum, Turkey;Department of Physics, Faculty of Arts and Sciences, Aksaray University, 68100 Aksaray, Turkey;Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey

关键词: CRYSTAL STRUCTURE;    THEORETICAL STUDY;    QUANTUM-CHEMICAL CALCULATION;    CHALCONES;    MANNICH BASES;    HOMO;    LUMO;   

DOI  :  10.1107/S2056989018008459

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

In 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.

【 授权许可】

CC BY