Dataset Information


3-Hydr-oxy-4-methoxy-benzaldehyde thio-semicarbazone hemihydrate.

ABSTRACT: The asymmetric unit of the title compound, C(9)H(11)N(3)O(2)S·0.5H(2)O, comprises two crystallograpically independent thio-semicarbazone mol-ecules (A and B) and a water mol-ecule of crystallization. In each of the thio-semicarbazone mol-ecules, intra-molecular O-H⋯O and N-H⋯N hydrogen bonds form five-membered rings, producing S(5) ring motifs. Inter-molecular O-H⋯S and N-H⋯O inter-actions between mol-ecule B and the water mol-ecule form a six-membered ring, producing an R(2) (2)(6) ring motif. Inter-molecular N-H⋯S hydrogen bonds form dimers involving pairs of both A and B mol-ecules, which form R(2) (2)(8) ring motifs. The angles between the aromatic ring and thio-urea unit in the two mol-ecules are 0.80 (6) and 3.28 (5)°, which proves that each mol-ecule is fairly planar. The crystal structure is stabilized by inter-molecular O-H⋯S (×2), O-H⋯O, N-H⋯S (×2) and N-H⋯O (×2) hydrogen bonds and C-H⋯O (×2) contacts to form a three-dimensional network.

PROVIDER: S-EPMC2959916 | BioStudies |

REPOSITORIES: biostudies

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