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3-(4-Methyl-phen-yl)-4-[(thio-semi-carba-zono)meth-yl]-1,2,3-oxa-diazol-3-ium-5-olate 1,4-dioxane hemisolvate.

ABSTRACT: The asymmetric unit of the title compound, C11H11N5O2S·0.5C4H8O2, contains one 3-(p-tol-yl)sydnone 4-thio-semi-carba-zone mol-ecule and a half mol-ecule of 1,4-dioxane, which lies abount an inversion centre. The sydnone ring is almost planar, with a maximum deviation of 0.002?(1)?Å, and forms a dihedral angle of 46.31?(5)° with the benzene ring. In the crystal, the two components are linked into a tape along [01-1] by N-H?O and N-H?S hydrogen bonds. The crystal structure is further stabilized by C-H?O and C-H?? inter-actions, forming a three-dimensional network.

SUBMITTER: Abdul Rahiman M

PROVIDER: S-EPMC3648259 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature

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3-(4-Methyl-phen-yl)-4-[(thio-semi-carba-zono)meth-yl]-1,2,3-oxa-diazol-3-ium-5-olate 1,4-dioxane hemisolvate.

Abdul Rahiman M M Ravikumar G N GN Loh Wan-Sin WS Razak Ibrahim Abdul IA

Acta crystallographica. Section E, Structure reports online 20130413 Pt 5

The asymmetric unit of the title compound, C11H11N5O2S·0.5C4H8O2, contains one 3-(p-tol-yl)sydnone 4-thio-semi-carba-zone mol-ecule and a half mol-ecule of 1,4-dioxane, which lies abount an inversion centre. The sydnone ring is almost planar, with a maximum deviation of 0.002 (1) Å, and forms a dihedral angle of 46.31 (5)° with the benzene ring. In the crystal, the two components are linked into a tape along [01-1] by N-H⋯O and N-H⋯S hydrogen bonds. The crystal structure is further stabilized by ...[more]

PMID: 23723879

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