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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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2-Hydrazinyl-4-methyl-1,3-benzothia-zole.

Project description:The title compound, C(8)H(9)N(3)S, is almost planar (r.m.s. deviation = 0.019?Å) apart from the terminal -NH(2) grouping [deviation of the N atom = 0.286?(2)?Å]. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds, generating (001) sheets.

| S-EPMC3152062 | biostudies-literature

2-[3-(1,3-Benzothia-zol-2-yl)-2,2-di-methyl-prop-yl]-2-methyl-2,3-di-hydro-1,3-benzothia-zole.

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.

| S-EPMC3414284 | biostudies-literature

2-Amino-6-methyl-1,3-benzothia-zole-deca-nedioic acid (2/1).

Project description:Co-crystallization of 2-amino-6-methyl-1,3--benzothia-zole with deca-nedioic acid under hydro-thermal conditions afforded the title 2:1 co-crystal, 2C(8)H(8)N(2)S·C(10)H(18)O(4). The deca-nedioic acid mol-ecule is located on an inversion centre. In the crystal, inter-molecular N-H?O and O-H?O hydrogen bonds connect the components into a two-dimensional wave-like layer structure extending parallel to (100).

| S-EPMC2970063 | biostudies-literature

1,3-Benzothia-zole-2(3H)-selone.

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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2,2'-Hexamethyl-enedi-1,3-benzothia-zole.

Project description:The title compound, C(20)H(20)N(2)S(2), was prepared by the reaction of suberic acid and 2-amino-thio-phenol under microwave irradiation. The mol-ecule lies on an inversion center.

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2,2'-(Sulfanediyldimethyl-ene)bis-(1,3-benzothia-zole).

Project description:In the title compound, C(16)H(12)N(2)S(3), the two benzothia-zole groups are oriented differently with respect to the -CH(2)- groups, one being approximately staggered and one nearly eclipsed. A sulfur-? inter-action of 3.3627?(11)?Å is observed between the bridging thio-ether S atom and a thia-zole ring. The crystal packing is further stabilized by inter-molecular C-H?N and C-H?? inter-actions.

| S-EPMC3052028 | biostudies-literature

2-(4-Amino-phen-yl)-1,3-benzothia-zole.

Project description:The title compound, C(13)H(10)N(2)S, contains two independent mol-ecules in its asymmetric unit, with slightly different conformations. In one mol-ecule, the dihedral angle between the benzothia-zole unit and the benzene ring is 6.73?(1)°, while the corresponding angle in the other mol-ecule is 1.8?(1)°. In the crystal structure, the mol-ecules are linked into layers by N-H?N hydrogen bonds.

| S-EPMC2959689 | biostudies-literature

6-Nitro-1,3-benzothia-zole-2(3H)-thione.

Project description:In the title mol-ecule, C(7)H(4)N(2)O(2)S(2), the nitro group is twisted by 5.5?(1)° from the plane of the attached benzene ring. In the crystal, N-H?S hydrogen bonds link pairs of mol-ecules into inversion dimers, which are linked by weak C-H?O inter-actions into sheets parallel to (101). The crystal packing exhibits short inter-molecular S?O contacts of 3.054?(4)?Å and ?-? inter-actions of 3.588?(5)?Å between the centroids of the five- and six-membered rings of neighbouring mol-ecules.

| S-EPMC3569234 | biostudies-literature

2-(2-Nitro-phen-yl)-1,3-benzothia-zole.

Project description:In the title compound, C(13)H(8)N(2)O(2)S, the essentially planar benzothia-zole system [maximum deviation = -0.012?(1)?Å for the S atom] is oriented at a dihedral angle of 48.3?(1)° with respect to the benzene ring. The nitro group is substanti-ally twisted from the plane of its attached benzene ring [dihedral angle = 52.0?(1)°]. The crystal packing features C-H?O hydrogen bonds, which generate C(6) helical chains propagating along [010]. Weak C-H?? inter-actions also occur in the crystal.

| S-EPMC3414295 | biostudies-literature

Tetra-?-acetato-bis-[(1,3-benzothia-zole)copper(II)](Cu-Cu).

Project description:The title compound, [Cu(2)(CH(3)CO(2))(4)(C(7)H(5)NS)(2)] or [(C(7)H(5)NS)Cu](2)(?-O(2)CCH(3))(4), crystallizes with one mol-ecule per unit cell. The coordination number of copper is six with four basal O atoms, one axial N atom and one axial Cu atom. Four acetate ligands act as bidentate linker and connect two Cu atoms, with a crystallographic inversion center located at the mid-point of the Cu-Cu bond. The acetate ligands form slightly distorted square planes around each metal ion, while the copper ions are displaced by 0.2089?(4)?Å from these planes towards the N atoms. Thus, the Cu-Cu distance is elongated to 2.6378?(7)?Å, compared with the 2.2180?(7)?Å distance between the two basal planes. The angle between the basal plane and the Cu-N bond is 4.84?(6)°.

| S-EPMC3212163 | biostudies-literature

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