<HashMap><database>biostudies-literature</database><scores/><additional><omics_type>Unknown</omics_type><volume>70(Pt 10)</volume><submitter>Sun XS</submitter><pubmed_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].</pubmed_abstract><journal>Acta crystallographica. Section E, Structure reports online</journal><pagination>o1104-5</pagination><full_dataset_link>https://www.ebi.ac.uk/biostudies/studies/S-EPMC4257210</full_dataset_link><repository>biostudies-literature</repository><pubmed_title>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.</pubmed_title><pmcid>PMC4257210</pmcid><pubmed_authors>Sun XS</pubmed_authors><pubmed_authors>Wang MM</pubmed_authors><pubmed_authors>Li DD</pubmed_authors></additional><is_claimable>false</is_claimable><name>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.</name><description>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].</description><dates><release>2014-01-01T00:00:00Z</release><publication>2014 Oct</publication><modification>2021-02-20T19:59:37Z</modification><creation>2019-03-27T01:41:09Z</creation></dates><accession>S-EPMC4257210</accession><cross_references><pubmed>25484696</pubmed><doi>10.1107/S1600536814020121</doi></cross_references></HashMap>