2-[4-(Dimethylamino)phenyl]-6-methoxy-1,3-benzothiazole

Abstract

Key indicatorsSingle-crystal X-ray study T = 293 K Mean (C-C) = 0.002 Å R factor = 0.033 wR factor = 0.095 Data-to-parameter ratio = 13.1For details of how these key indicators were automatically derived from the article, see

Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level

“…Remarkably, the closest related analogs of ThT + with known crystal structures are not cationic species but neutral molecules. [15][16][17] The only crystallographically independent ThT + cation in 1 and 2 show very similar geometric parameters, the dihedral angle f between the two planar benzothiazole and dimethylaniline moieties being 23.8(2)1 in 1 and 20.0(2)1 in 2. In both crystal structures the ThT + cations are packed in columnar stacks, neighbouring cations having a head to tail disposition and their positive charge being on opposite sides to minimize Coulombic repulsion.…”