Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1-(1,3-benzothiazol-2-yl)-3-(2-hydroxyethyl)imidazolidin-2-one

Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1-(1,3-benzothiazol-2-yl)-3-(2-hydroxyethyl)imidazolidin-2-one

In the title molecule, C12H13N3O2S, the benzothiazine moiety is slightly non-planar, with the imidazolidine portion twisted only a few degrees out of the mean plane of the former. In the crystal, a layer structure parallel to the bc plane is formed by a combination of O—HHydethy...NThz hydrogen bond...

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Bibliographic Details
Main Authors: Mohamed Srhir, Nada Kheira Sebbar, Tuncer Hökelek, Ahmed Moussaif, Joel T. Mague, Noureddine Hamou Ahabchane, El Mokhtar Essassi
Format: Article
Language:English
Published: International Union of Crystallography 2020-03-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
benzothiazine
hydrogen bond
triazole
π-stacking
hirshfeld surface
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989020001723

Internet

http://scripts.iucr.org/cgi-bin/paper?S2056989020001723

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