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Crystal structure of 2-amino-5-methyl-sulfanyl-1,3,4-thia-diazol-3-ium chloride monohydrate.

ABSTRACT: The title salt, C3H6N3S2 (+)·Cl(-)·H2O, crystallized with two organic cations, two chloride anions and two water mol-ecules in the asymmetric unit. The methyl C atoms deviate from their respective bound ring planes by 0.081 and 0.002?Å. In the crystal, the components are connected via N-H?O, N-H?Cl and O-H?Cl hydrogen bonds, forming sheets lying parallel to (100). The sheets are linked into bilayers by O-H?Cl hydrogen bonds involving the chloride ions and water mol-ecules. Within the bilayers there are ?-? inter-actions [inter-centroid distances = 3.4654?(4) and 3.4789?(4)?Å] involving inversion-related cations.

SUBMITTER: Soudani S

PROVIDER: S-EPMC4186122 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of 2-amino-5-methyl-sulfanyl-1,3,4-thia-diazol-3-ium chloride monohydrate.

Soudani Sarra S Aubert Emmanuel E Jelsch Christian C Ben Nasr Cherif C

Acta crystallographica. Section E, Structure reports online 20140801 Pt 9

The title salt, C3H6N3S2 (+)·Cl(-)·H2O, crystallized with two organic cations, two chloride anions and two water mol-ecules in the asymmetric unit. The methyl C atoms deviate from their respective bound ring planes by 0.081 and 0.002 Å. In the crystal, the components are connected via N-H⋯O, N-H⋯Cl and O-H⋯Cl hydrogen bonds, forming sheets lying parallel to (100). The sheets are linked into bilayers by O-H⋯Cl hydrogen bonds involving the chloride ions and water mol-ecules. Within the bilayers th ...[more]

PMID: 25309249

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