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

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

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 bon...

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Bibliographic Details
Main Authors: Fatma Yesilyurt, Abdullah Aydin, Halise Inci Gul, Mehmet Akkurt, Nefise Dilek Ozcelik
Format: Article
Language:English
Published: International Union of Crystallography 2018-07-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
theoretical study
quantum-chemical calculation
chalcones
Mannich bases
HOMO
LUMO
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989018008459
Description
Summary: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.
ISSN:2056-9890

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