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6-Iodo-2-methyl-1,3-benzothia-zole.

ABSTRACT: The title compound, C(8)H(6)INS, is essentially planar, the largest deviation from the mean plane being for the I atom [0.075 (3) Å]. The crystal structure is mainly stabilized by inter-molecular C-I⋯N halogen bonds, forming zigzag supra-molecular chains in [10]. Relatively short off-set π-π contacts [centroid-centroid distance = 3.758 (2) Å] between the thia-zole rings of inversion-related mol-ecules link neighbouring chains and provide the secondary inter-actions for building the crystal structure.

SUBMITTER: Dakovic M

PROVIDER: S-EPMC3051962 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:In the title compound, C(20)H(22)N(2)S(2), the five-membered thia-zole ring of the 2-methyl-2,3-dihydro-1,3-benzothia-zole unit has an envelope conformation. The dihedral angle between the planar [maximum deviation of 0.014?(1)?Å for the S atom] benzothia-zole ring system and the benzene ring is 78.37?(12)°. Two intra-molecular C-H?S hydrogen bonds are observed, forming rings of graph-set motif S(6). In the crystal, the molecules are consolidated in pairs through N-H?N hydrogen bonds and are arranged parallel to the b axis.

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Project description:The title compound, C(7)H(5)NSSe, is the product of the reaction of 2-chloro-benzothia-zole with sodium hydro-selenide. The mol-ecule is almost planar (r.m.s. deviation = 0.018 Å) owing to the presence of the long chain of conjugated bonds (Se=C-N-C=C-C=C-C=C). The geometrical parameters correspond well to those of the analog N-methyl-benzothia-zole-2(3H)-selone, demonstrating that the S atom does not take a significant role in the electron delocalization within the mol-ecule. In the crystal, mol-ecules form centrosymmetric dimers by means of inter-molecular N-H⋯Se hydrogen bonds. The dimers have a nonplanar ladder-like structure. Furthermore, the dimers are linked into ribbons propagating in [010] by weak attractive Se⋯S [3.7593 (4) Å] inter-actions.

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