Acta Crystallographica Section E

Structure Reports Online

Volume 70, Part 1 (January 2014)

organic compounds

lr2119 scheme

Acta Cryst. (2014). E70, o64-o65    [ doi:10.1107/S1600536813033369 ]


V. C. D. de Bittencourt, J. R. de M. Vicenti, J. M. Velasques, P. J. Zambiazi and V. C. Gervini

Abstract: The title mol­ecule, C9H7ClN4OS, is almost planar, with an r.m.s. deviation of 0.034 (2) Å for the mean plane through all the non-H atoms. Intra­molecular N-H...O and N-H...N hydrogen bonds form S(6) and S(5) ring motifs, respectively. In the crystal, mol­ecules are assembled into inversion dimers through pairs of co-operative N-H...Cl inter­actions. These dimers are connected along the b axis by N-H...O and N-H...S hydrogen bonds, generating layers parallel to (103). The layers are further connected along the a axis into a three-dimensional network, through weak [pi]-[pi] stacking inter­actions [centroid-centroid distance = 3.849 (2) Å].

CCDC reference: 976025

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