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4-{(Z)-2-[(E)-Benzyl-idenehydrazinyl-idene]-3,6-dihydro-2H-1,3,4-thia-diazin-5-yl}-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate.

ABSTRACT: The title compound, C(18)H(14)N(6)O(2)S, exists in trans and cis configurations with respect to the two acyclic C=N bonds [bond lengths = 1.2835?(9) and 1.3049?(9)?Å]. The 3,6-dihydro-2H-1,3,4-thia-diazine ring adopts a half-boat conformation. The oxadiazol-3-ium ring makes dihedral angles of 53.70?(4) and 60.26?(4)° with the two phenyl rings. In the crystal, mol-ecules are linked via pairs of inter-molecular N-H?N hydrogen bonds, generating R(2) (2)(8) ring motifs, and are further linked via inter-molecular C-H?O and C-H?S hydrogen bonds into a three-dimensional network. The short inter-molecular distance between the oxadiazol-3-ium rings [3.4154?(4)?Å] indicates the existence of a ?-? inter-action.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3100016 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature

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4-{(Z)-2-[(E)-Benzyl-idenehydrazinyl-idene]-3,6-dihydro-2H-1,3,4-thia-diazin-5-yl}-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate.

Fun Hoong-Kun HK Quah Ching Kheng CK Nithinchandra Kalluraya Balakrishna B

Acta crystallographica. Section E, Structure reports online 20110326 Pt 4

The title compound, C(18)H(14)N(6)O(2)S, exists in trans and cis configurations with respect to the two acyclic C=N bonds [bond lengths = 1.2835 (9) and 1.3049 (9) Å]. The 3,6-dihydro-2H-1,3,4-thia-diazine ring adopts a half-boat conformation. The oxadiazol-3-ium ring makes dihedral angles of 53.70 (4) and 60.26 (4)° with the two phenyl rings. In the crystal, mol-ecules are linked via pairs of inter-molecular N-H⋯N hydrogen bonds, generating R(2) (2)(8) ring motifs, and are further linked via in ...[more]

PMID: 21754237

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