Article

3-(Benzothiazol-2-yl)-3-(prop-2-ynyl)hex-5-yn-2-one

Acta Crystallographica Section E 01/2010; DOI:http://www.doaj.org/doaj?func=openurl&genre=article&issn=16005368&date=2010&volume=66&issue=4&spage=o857
Source: DOAJ

ABSTRACT The title compound, C16H13NOS, was prepared by alkylation of 1-(benzothiazol-2-yl)propan-2-one with propargyl bromide. The asymmetric unit contains two molecules that are crystallographically independent but linked to each other by non-classical C—H...O hydrogen bonds, building up a dimeric substructure. The benzothiazole rings are essentially planar with maximum deviations of 0.005 (1) and 0.007 (2) Å for the N atoms. Although the two molecules have similar bond distances and angles, they slightly differ in the orientation of the benzothiazole ring with respect to the two propargyl groups and the acetonyl unit . In the crystal, intermolecular C—H...O interactions link the dimeric subunits into a two-dimensional array in the bc plane.

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Keywords

1-(benzothiazol-2-yl)propan-2-one
 
acetonyl unit
 
alkylation
 
angles
 
asymmetric unit
 
bc plane
 
benzothiazole ring
 
benzothiazole rings
 
crystallographically independent
 
dimeric substructure
 
dimeric subunits
 
maximum deviations
 
N atoms
 
non-classical C—H...O hydrogen bonds
 
propargyl bromide
 
title compound
 
two propargyl groups
 
two-dimensional array