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Crystal structure of (E)-2-(2-{5-[(2-acet-oxy-eth-yl)(meth-yl)amino]-thio-phen-2-yl}vin-yl)-3-methyl-benzo-thia-zolium iodide monohydrate.

ABSTRACT: In the cation of the title hydrated salt, C19H21N2O2S2 (+)·I(-)·H2O, the benzo-thia-zolium ring system is approximately planar [maximum deviation = 0.0251?(15)?Å], and it makes a small dihedral angle of 1.16?(18)° with the plane of the thio-phene ring. In the crystal, the cations, anions and crystalline water mol-ecules are linked by classical O-H?O, O-H?I and weak C-H?O hydrogn bonds, forming a three-dimensional supra-molecular network. ?-? stacking is observed between parallel thia-zole rings of adjacent cations [centroid-centroid distance = 3.5945?(16)?Å].

SUBMITTER: Sun XS

PROVIDER: S-EPMC4257210 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of (E)-2-(2-{5-[(2-acet-oxy-eth-yl)(meth-yl)amino]-thio-phen-2-yl}vin-yl)-3-methyl-benzo-thia-zolium iodide monohydrate.

Sun Xian-Shun XS Wang Ming-Ming MM Li Dan-Dan DD

Acta crystallographica. Section E, Structure reports online 20140913 Pt 10

In the cation of the title hydrated salt, C19H21N2O2S2 (+)·I(-)·H2O, the benzo-thia-zolium ring system is approximately planar [maximum deviation = 0.0251 (15) Å], and it makes a small dihedral angle of 1.16 (18)° with the plane of the thio-phene ring. In the crystal, the cations, anions and crystalline water mol-ecules are linked by classical O-H⋯O, O-H⋯I and weak C-H⋯O hydrogn bonds, forming a three-dimensional supra-molecular network. π-π stacking is observed between parallel thia-zole rings ...[more]

PMID: 25484696

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