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Two N-{[4-(3-aryl-4-sydnonyl-idene-amino)-5-sulfan-yl-idene-1H-1,2,4-triazol-3-yl]meth-yl}benzamides as disordered ethanol monosolvates.

Chayanna Harish ChinthalHemmige S YathirajanAnish Kumar KadambarBalakrishna KallurayaSabine ForoChristopher Glidewell
Published in: Acta crystallographica. Section E, Crystallographic communications (2020)
Two new N-{[4-(3-aryl-4-sydnonyl-idene-amino)-5-sulfanyl-idene-1H-1,2,4-triazol-3-yl]meth-yl}benzamides have been prepared by acid-promoted condensation reactions between 3-aryl-4-formyl-sydnones and N-[(4-amino-5-sulfanyl-idene-1H-1,2,4-triazol-3-yl)meth-yl]benzamide, and both have been crystallized as ethanol monosolvates. N-{[4-(3-Phenyl-4-sydnonyl-idene-amino)-5-sulfanyl-idene-1H-1,2,4-triazol-3-yl]meth-yl}benzamide ethanol monosolvate, C19H15N7O3S·C2H6O (I), and N-({4-[3-(4-methyl-phen-yl)-4-sydnonyl-idene-amino]-5-sulfanyl-idene-1H-1,2,4-triazol-3-yl}meth-yl)benzamide ethanol monosolvate, C20H17N7O3S·C2H6O (II), differ only in the presence of a methyl group for (II) instead of a hydrogen atom for (I), and in both of them the ethanol component is disordered over two sets of atomic sites having occupancies of 0.836 (6) and 0.164 (6) in (I), and 0.906 (6) and 0.094 (6) in (II). Combinations of O-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules into cyclic, centrosymmetric four-mol-ecule aggregates. Comparisons are made with the structures of some related compounds.
Keyphrases
  • high resolution
  • molecular dynamics