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(Z)-Methyl 4-(1,3-benzothia-zol-2-yl-sulfan-yl)-2-(methoxy-imino)-3-oxo-butanoate.

ABSTRACT: In the mol-ecular structure of the title compound, C(13)H(12)N(2)O(4)S(2), there is a dihedral angle of 0.41 (13)° between the benzene and thia-zole rings. In the crystal, inversion dimers linked by two C-H⋯O inter-actions together with π-π stacking between the parallel benzene rings of adjacent mol-ecules [centroid-centroid distance = 3.673 (2) Å].

SUBMITTER: Li QZ

PROVIDER: S-EPMC2967954 | biostudies-literature |

REPOSITORIES: biostudies-literature

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S-1,3-Benzothia-zol-2-yl (2Z)-2-(2-amino-1,3-thia-zol-4-yl)-2-(methoxy-imino)-ethane-thio-ate.

Project description:The title compound, C(13)H(10)N(4)O(2)S(3), is an acyl-ating agent which belongs to the thia-zole class of organic compounds. The dihedral angle between the benzene and thiazole rings, which are fused to each other, is 1.2?(2)° so the overall benzothiazole system is almost planar. Inter-molecular N-H?N inter-actions and weak C-H?O inter-actions between symmetry-related mol-ecules stabilize the crystal structure, forming three different ring motifs [R(2) (2)(8), R(2) (2)(10) and R(2) (2)(16)] in three dimensions.

| S-EPMC2977499 | biostudies-literature

(Z)-Methyl 2-methoxy-imino-3-oxo-butanoate.

Project description:The title compound, C(6)H(9)NO(4), was prepared stereoselectively as a precursor for 1-aza-dienes in a study of hetero-Diels-Alder reactions. The configuration of the C=N double bond was found to be Z, corroborating earlier assignments of similar compounds based only on NMR and IR spectroscopic analysis.

| S-EPMC2960885 | biostudies-other

Bis(1,3-benzothia-zole-2-thiol-ato)[(Z)-methyl 2-(2-amino-1,3-thia-zol-4-yl)-2-(methoxy-imino)acetate]nickel(II).

Project description:In the title compound, [Ni(C(7)H(4)NS(2))(2)(C(7)H(9)N(3)O(3)S)], the Ni(II) ion is in a slightly distorted N(4)S(2) octa-hedral coordination environment. The two benzothia-zole-2-thiol-ate ligands chelate via their thia-zole N and thiol-ate S atoms while the methyl 2-(2-amino-thia-zol-4-yl)-2-(methoxy-imino)acetate also acts as a chelate ligand binding through the thia-zole and imino N atoms. Intra-molecular N-H?N, C-H?N and C-H?O inter-actions contribute to the mol-ecular conformation. In the crystal structure, inter-molecular N-H?O hydrogen bonds produce R(1) (2)(6) rings and generate chains along the c axis. An extensive one-dimensional supra-molecular network of N-H?O hydrogen bonds and C-H?? inter-actions is responsible for the crystal structure stabilization.

| S-EPMC2979032 | biostudies-literature

Methyl 2-(2-amino-1,3-thia-zol-4-yl)-2-[(Z)-methoxy-carbonyl-methoxy-imino]ethano-ate.

Project description:In the mol-ecule of the title compound, C(9)H(11)N(3)O(5)S, the thia-zole ring is oriented at dihedral angles of 87.33?(3) and 87.18?(3)° with respect to the planar (r.m.s. deviations 0.0136 and 0.0139?Å) methyl ester groups. The dihedral angle between the methyl ester groups is 44.20?(3)°. In the crystal structure, inter-molecular N-H?N, N-H?O and C-H?O hydrogen bonds link the mol-ecules along the a axis, through R(2) (2)(8) and R(2) (2)(22) ring motifs, forming infinite two-dimensional polymeric sheets. ?-? Contacts between the thia-zole rings [centroid-centroid distance = 3.536?(2)?Å] may further stabilize the structure.

| S-EPMC2969052 | biostudies-literature

2-[(1,3-Benzothia-zol-2-yl)imino-meth-yl]-4-bromo-phenol.

Project description:In the title compound, C(14)H(9)BrN(2)OS, the dihedral angle between the benzene rings is 3.1?(3)°. An intra-molecular O-H?N(imine) hydrogen bond occurs. The crystal structure is stabilized by weak inter-molecular C-H?O inter-actions.

| S-EPMC3089149 | biostudies-literature

(E)-2-[(6-Ethoxy-benzothia-zol-2-yl)imino-meth-yl]-6-methoxy-phenol.

Project description:In the title mol-ecule, C(17)H(16)N(2)O(3)S, the benzothia-zole fragment and the benzene ring form a dihedral angle of 13.8?(4)°, and an intramolecular O-H?N hydrogen bond occurs. In the crystal structure, pairs of weak inter-molecular O-H?S and C-H?(O,O) hydrogen bonds link mol-ecules into centrosymmetric dimers. These dimers are related by translation along the a axis and form stacks via ?-? inter-actions, with a short inter-molecular distance of 3.766?(5)?Å between the centroids of the benzene and thia-zole rings.

| S-EPMC2969048 | biostudies-literature

(2Z)-Methyl 2-(2-amino-1,3-thia-zol-4-yl)-2-(methoxy-imino)ethano-ate.

Project description:In the title compound, C(7)H(9)N(3)O(3)S, the planes of the 2-amino-1,3-thia-zol-4-yl and the methyl ester groups are oriented at a dihedral angle of 67.06?(7)°. In the crystal, inversion dimers linked by pairs of N-H?N hydrogen bonds occur, forming R(2) (2)(8) ring motifs. The dimers are inter-linked by N-H?O hydrogen bonds, resulting in sheets propagating in the ac plane.

| S-EPMC2969346 | 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

A monoclinic modification of 2-[(1,3-benzothia-zol-2-yl)imino-meth-yl]phenol.

Project description:In the title Schiff base, C(14)H(10)N(2)OS, the azomethine double bond is in an E configuration; the benzothiazolyl ring (r.m.s. deviation = 0.007 Å) is coplanar with the phenyl-ene ring (r.m.s. deviation = 0.007 Å), the two rings being slightly bent at 2.6 (1)°. The hy-droxy H atom forms an intra-molecular hydrogen bond to the imino group. The bond dimensions of the monoclinic modification are similar to those of the ortho-rhom-bic modification [Liu et al. (2009 ▶). Acta Cryst. E65, o738].

| S-EPMC3006974 | biostudies-literature

2-(6-Benzoyl-2-oxo-1,3-benzothia-zol-3-yl)acetic acid.

Project description:In the title compound, C(16)H(11)NO(4)S, the nine-membered fused ring is nearly planar, with maximum deviations from the mean plane of -0.022 (1) Å for the N atom and 0.011 (1) Å for the S atom, and makes a dihedral angle of 53.56 (7)° with the phenyl ring. The crystal structure is stabilized by O-H⋯O and C-H⋯O hydrogen-bonding inter-actions.

| S-EPMC2980097 | biostudies-literature

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