{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["67(Pt 4)"],"submitter":["Normaya E"],"pubmed_abstract":["In the title compound, C(13)H(13)N(5)OS·H(2)O, the thio-urea mol-ecules closely resemble each other and are approximately planar; the dihedral angles formed between the terminal benzene rings are 7.88 (8) and 7.20 (8)°, respectively. The observed planarity correlates with the presence of bifurcated N-H⋯(O,N) hydrogen bonds. In the crystal, the mol-ecules are connected into supra-molecular double chains via a combination of N-H⋯S (linking the two independent mol-ecules), O-H⋯O and O-H⋯N (linking dimeric aggregates into a supra-molecular chain via hy-droxy-water, water-water and water-pyrazine inter-actions) and O-H⋯S hydrogen bonds (connecting two chains). The chains are further connected by C-H⋯N and C-H⋯S inter-actions."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pagination":["o943-4"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC3099853"],"repository":["biostudies-literature"],"pubmed_title":["3-(2-Hy-droxy-phen-yl)-1-{(E)-[1-(pyrazin-2-yl)ethyl-idene]amino}-thio-urea monohydrate."],"pmcid":["PMC3099853"],"pubmed_authors":["Normaya E","Halim SN","Tiekink ER","Farina Y"],"additional_accession":[]},"is_claimable":false,"name":"3-(2-Hy-droxy-phen-yl)-1-{(E)-[1-(pyrazin-2-yl)ethyl-idene]amino}-thio-urea monohydrate.","description":"In the title compound, C(13)H(13)N(5)OS·H(2)O, the thio-urea mol-ecules closely resemble each other and are approximately planar; the dihedral angles formed between the terminal benzene rings are 7.88 (8) and 7.20 (8)°, respectively. The observed planarity correlates with the presence of bifurcated N-H⋯(O,N) hydrogen bonds. In the crystal, the mol-ecules are connected into supra-molecular double chains via a combination of N-H⋯S (linking the two independent mol-ecules), O-H⋯O and O-H⋯N (linking dimeric aggregates into a supra-molecular chain via hy-droxy-water, water-water and water-pyrazine inter-actions) and O-H⋯S hydrogen bonds (connecting two chains). The chains are further connected by C-H⋯N and C-H⋯S inter-actions.","dates":{"release":"2011-01-01T00:00:00Z","publication":"2011 Apr","modification":"2025-04-04T23:26:47.43Z","creation":"2019-03-26T23:59:22Z"},"accession":"S-EPMC3099853","cross_references":{"pubmed":["21754211"],"doi":["10.1107/S1600536811010038"]}}