Crystal structure and theoretical study of (2E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(thiophen-2-yl)prop-2-en-1-one
Yükleniyor...
Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
International Union of Crystallography
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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)degrees with the benzene ring and the mean plane of the morpholine ring, respectively. The molecular conformation is stabilized by an O-H center dot center dot center dot N hydrogen bond. In the crystal, molecules are connected through C-H center dot center dot center dot O hydrogen bonds, forming wave-like layers parallel to the ab plane, which are further linked into a three-dimensional network by C-H center dot center dot center dot pi interactions involving the benzene rings and the methylene H atoms of the morpholine rings.
Açıklama
Anahtar Kelimeler
Crystal Structure, Theoretical Study, quantum-Chemical Calculation, Chalcones, Mannich Bases, HOMO, LUMO
Kaynak
Acta Crystallographica Section E: Crystallographic Communications
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
74
