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6-(3-Chloro-phen-yl)imidazo[2,1-b][1,3,4]thia-diazole.

ABSTRACT: In the title compound, C10H8ClN3S, the dihedral angle between the mean planes of the benzene and imidazo[2,1-b][1,3,4]thia-diazole rings is 6.0?(9)°. In the crystal, mol-ecules are assembled by the formation of centrosymmetric dimers by ?-stacking of the thia-diazole and benzene rings of neighboring mol-ecules [centroid-centroid distance = 3.6938?(11)?Å] along [010].

SUBMITTER: Praveen AS

PROVIDER: S-EPMC3588322 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature

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6-(4-Chloro-phen-yl)-2-isobutyl-imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C(14)H(14)ClN(3)S, the imidazo[2,1-b][1,3,4]thia-diazole system is essentially planar, with a maximum deviation of 0.006?(2)?Å. The dihedral angle between the imidazo[2,1-b][1,3,4]thia-diazole and chloro-phenyl rings is 5.07?(8)°. In the crystal, there are no classical hydrogen bonds but stabilization is provided by weak ?-? [centroid-centroid distance = 3.5697?(11)?Å] and C-H?? inter-actions.

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2-Isobutyl-6-(4-meth-oxy-phen-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C(15)H(17)N(3)OS, the dihedral angle between the statistically planar imidazo[2,1-b][1,3,4]thia-dia-zole fused-ring system (r.m.s. deviation = 0.002 Å) and the methyoxbenzene ring is 4.52 (6)°. In the crystal, mol-ecules are arranged into columns and stacked down the a axis. The crystal structure is stabilized by weak C-H⋯π and π-π inter-actions [centroid-centroid separations = 3.6053 (8) and 3.7088 (7) Å].

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6-(4-Bromo-phen-yl)-2-(4-fluoro-benz-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C(17)H(11)BrFN(3)S, the imidazothia-diazole and bromo-phenyl rings are individually almost planar, with maximum deviations of 0.0215?(4) and 0.0044?(4)?Å, respectively, and are inclined at an angle of 27.34?(3)° with respect to each other. The dihedral angle between the mean planes of the fluoro-benzyl and imidazothia-diazole rings is 79.54?(3)°. The crystal structure is stabilized by inter-molecular C-H?N inter-actions resulting in chains of mol-ecules along the b axis.

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2-(2,4-Dichloro-phen-oxy-meth-yl)-5-(4-methyl-phen-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C18H13Cl2N3OS, the eight atoms comprising the central imidazo/thia-diazo-lethia-diazole residue are coplanar (r.m.s. deviation = 0.009?Å). The dihedral angle of 8.72?(13)° between the dichloro-benzene and tolyl rings reflects a twist about the O-C(benzene) bond; the Cm-O-Cb-Cb torsion angle = -168.5?(2)° (m = methyl-ene C and b is benzene C). Supra-molecular tapes along the b axis are found in the crystal structure which are mediated by ?-? inter-actions occurring between centrosymmetrically related thia-diazole rings [inter-ring centroid distance = 3.6907?(16)?Å] and between the benzene and tolyl rings [inter-ring centroid distance = 3.7597?(16)?Å].

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The crystal structure of 6-(4-chloro-phen-yl)-2-(4-methyl-benz-yl)imidazo[2,1-<i>b</i>][1,3,4]thia-diazole-5-carbaldehyde.

Project description:In the title imidazo[2,1-b][1,3,4]thia-diazole derivative, C19H14ClN3OS, the 4-methyl-benzyl and chloro-phenyl rings are inclined to the planar imidazo[2,1-b][1,3,4]thia-diazole moiety (r.m.s. deviation = 0.012 Å) by 64.5 (1) and 3.7 (1)°, respectively. The mol-ecular structure is primarily stabilized by a strong intra-molecular C-H⋯O hydrogen bond, leading to the formation of a pseudo-seven-membered S(7) ring motif, and a short intra-molecular C-H⋯N contact forming an S(5) ring motif. In the crystal, mol-ecules are linked by pairs of C-H⋯S hydrogen bonds, forming inversion dimers. The dimers are linked by C-H⋯O and C-H⋯π inter-actions, forming chains propagating along [110].

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3-{[6-(4-Chloro-phen-yl)imidazo[2,1-b][1,3,4]thia-diazol-2-yl]meth-yl}-1,2-benzoxazole.

Project description:In the title compound, C(18)H(11)ClN(4)OS, the benzisoxazole and imidazothia-diazole rings are inclined at an angle of 23.81 (7)° with respect to each other. The imidazothia-diazole and chloro-phenyl rings make a dihedral angle of 27.34 (3)°. In the crystal, inter-molecular C-H⋯N inter-actions generate a chain along the c axis and C-H⋯O inter-actions form centrosymmetric dimers resulting in an R(2) (2)(26) graph-set motif. Moreover, the C-H⋯N and S⋯N [3.206 (4) Å] inter-actions links the mol-ecules into R(7) ring motifs. The packing is further stabilized by π-π stacking inter-actions between the thia-diazole rings with a shortest centroid-centroid distance of 3.497 (3) Å. In addition, C-H⋯π inter-actions are observed in the crystal structure.

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2-Isobutyl-6-phenyl-imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C(14)H(15)N(3)S, the imidazo[2,1-b][1,3,4]thia-diazole fused-ring system is close to planar, with a maximum deviation of 0.042 (1) Å, and the dihedral angle between it and the phenyl ring is 24.21 (6)°. The isobutyl group is disordered over two sets of sites in a 0.899 (9):0.101 (9) ratio. In the crystal, weak aromatic π-π stacking inter-actions involving the imidazole and thia-diazole rings with a centroid-centroid distance of 3.8067 (7) Å occur.

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6-(4-Chloro-phen-yl)-3-methyl-imidazo[2,1-b]thia-zole.

Project description:In the title compound, C12H9ClN2S, the imidazo[2,1-b]thia-zole fragment is planar (r.m.s. deviation = 0.003?Å), and the benzene ring is twisted slightly [by 5.65?(6)°] relative to this moiety. In the crystal, mol-ecules are linked by ?-? stacking inter-actions into columns along [010]. The mol-ecules within the columns are arranged alternatively by their planar rotation of 180°. Thus, in the columns, there are the two types of ?-? stacking inter-actions, namely, (i) between two imidazo[2,1-b]thia-zole fragments [inter-planar distance = 3.351?(2)?Å] and (ii) between an imidazo[2,1-b]thia-zole fragment and the phenyl ring [inter-planar distance = 3.410?(5)?Å]. There are no short contacts between the columns.

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6-(1-Adamant-yl)-3-(2-chloro-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the title compound, C(19)H(19)ClN(4)S, the 2-chloro-phenyl and [1,2,4]triazolo[3,4-b] [1,3,4]thia-diazole fragments (r.m.s. deviations of 0.015 and 0.017 Å, respectively) are oriented at a dihedral angle of 55.76 (6)°. The adamantane group exhibits extensive rotational disorder about the single C-C bond to the thia-diazole ring, which was modelled as occupying four orientations each with 0.25 occupancy. In the crystal, the chloro-phenyl rings exhibit π-π stacking inter-actions with centroid-centroid distances of 3.9526 (18) Å.

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3-{[5-(4-Bromo-phen-yl)imidazo[2,1-b][1,3,4]thia-diazol-2-yl]meth-yl}-1,2-benzoxazole.

Project description:In the title compound, C(18)H(11)BrN(4)OS, the imidazothia-diazole and benzisoxazole rings are individually planar with maximum deviations of 0.025?(3) 0.015?(4)?Å, respectively, and are inclined at an angle of 23.51?(7)° with respect to each other. The planes of the imidazothia-diazole and bromo-phenyl rings are inclined at an angle of 27.34?(3)°. In the crystal, inter-molecular C-H?N inter-actions result in chains of mol-ecules along the b and c axes. Moreover, C-H?O inter-actions result in centrosymmetric head-to-head dimers with R(2) (2)(24) graph-set motifs. The mol-ecular packing is further stabilized by ?-? stacking inter-actions between the imidazole rings with a shortest centroid-centroid distance of 3.492?(3)?Å. In addition, C-H?? inter-actions are observed in the crystal structure.

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