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2-Isopropyl-2-(6-meth-oxy-1,3-benzo-thia-zol-2-yl)-5,5-dimethyl-1,3-thia-zolidin-4-one.

ABSTRACT: The title compound, C16H20N2O2S2, crystallizes with two enanti-omers (A and B) in the asymmetric unit. The most noticeable difference between these two mol-ecules is the relative orientation of the benzo-thia-zole rings, with S-C-C-S torsion angles of -19.4?(2) (mol-ecule A) and 100.6?(1)° (mol-ecule B). The amide structure of the thia-zolidinone rings leads to inter-molecular hydrogen-bonded dimers of the R and S enanti-omers.

SUBMITTER: Wurfel H

PROVIDER: S-EPMC3884408 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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2-Isopropyl-2-(6-meth-oxy-1,3-benzo-thia-zol-2-yl)-5,5-dimethyl-1,3-thia-zolidin-4-one.

Würfel Hendryk H Görls Helmar H Weiss Dieter D Beckert Rainer R

Acta crystallographica. Section E, Structure reports online 20130807 Pt 9

The title compound, C16H20N2O2S2, crystallizes with two enanti-omers (A and B) in the asymmetric unit. The most noticeable difference between these two mol-ecules is the relative orientation of the benzo-thia-zole rings, with S-C-C-S torsion angles of -19.4 (2) (mol-ecule A) and 100.6 (1)° (mol-ecule B). The amide structure of the thia-zolidinone rings leads to inter-molecular hydrogen-bonded dimers of the R and S enanti-omers. ...[more]

PMID: 24427032

Similar Datasets

2-(Adamantan-1-yl)-N-(6-meth-oxy-1,3-benzo-thia-zol-2-yl)acetamide.

Project description:The asymmetric unit of the title compound, C20H24N2O2S, contains two independent mol-ecules having very similar geometries. The main N-(6-meth-oxy-1,3-benzo-thia-zol-2-yl)acetamide moiety adopts an almost planar structure (r.m.s. deviations of 0.091 and 0.051 Å for the two independent molecules). The adamantyl substituent occupies the gauche position relative to the C-N bond of the acetamide moiety [the corresponding N-C-C-C dihedral angles are -100.3 (3) and -96.5 (3)° for the two independent mol-ecules]. In the crystal, the two independent mol-ecules form a dimer via a pair of N-H⋯N hydrogen bonds. The dimers are further linked by C-H⋯O hydrogen bonds and attractive S⋯S [3.622 (2) Å] inter-actions into ribbons along [100].

| S-EPMC3884489 | biostudies-literature

Crystal structure of (E)-2-{[(6-meth-oxy-1,3-benzo-thia-zol-2-yl)imino]-meth-yl}phenol.

Project description:The title compound, C15H12N2O2S, crystallizes in the ortho-rhom-bic space group Pna21 , with two mol-ecules in the asymmetric unit (Z' = 2). Each mol-ecule consists of a 2-hy-droxy Schiff base moiety linked through a spacer to a 2-amino-benzo-thia-zole moiety. Each mol-ecule contains an intra-molecular hydrogen bond between the -OH group and imine N atom, forming a six-membered ring. The two independent molecules are linked by a pair of C-H⋯O hydrogen bonds, forming dimers with an R (2) 2(20) ring motif. These dimers are further lined into sheets in the ab plane by weak inter-molecular C-H⋯N inter-actions. The structure was refined as an inversion twin.

| S-EPMC4438847 | biostudies-literature

2-[(1,3-Benzo-thia-zol-2-yl)imino-meth-yl]-6-meth-oxy-phenol: a new monoclinic polymorph.

Project description:The title compound, C15H12N2O2S, is a P21/c polymorph of a previously reported P21/n polymorph [Büyükgüngör et al. (2004 ▶). Acta Cryst. E60, o1414-o1416]. The dihedral angle between the benzo-thia-zole (r.m.s. deviation = 0.010 Å) and the benzene ring of 7.86 (6)° compares with 10.76 (10)° in the literature structure. The meth-oxy substituent is almost coplanar with the benzene ring to which it is attached [C-O-C-C torsion angle = 178.31 (14)°] and the conformation about the imine bond [1.287 (2) Å] is E. There is an intra-molecular O-H⋯N hydrogen bond and the hy-droxy O and thio-ether S atoms are syn. In the crystal, columns are formed along the b axis as centrosymmetric dimeric aggregates, mediated by C-H⋯O inter-actions and linked by π-π inter-actions between the thia-zole and benzene rings [centroid-to-centroid distance = 3.8256 (10) Å].

| S-EPMC3793768 | biostudies-literature

3-(4-Meth-oxy-phen-yl)-1,3-selenazolo[2,3-b][1,3]benzo-thia-zol-4-ium hydrogen sulfate.

Project description:The title compound, C16H12NOSSe(+)·HSO4 (-), was obtained from a mixture of 3-(4-meth-oxy-phen-yl)[1,3]selenazolo[2,3-b][1,3]benzo-thia-zol-4-ium chloride and potassium hydrogen sulfate. In the cation, the benzene ring is twisted by 71.62?(7)° from the tricycle mean plane. In the crystal, O-H?O hydrogen bonds link the anions into chains along [100]. The anions in adjacent chains are linked via weak C-H?O hydrogen bonds. The crystal packing exhibits short inter-molecular contacts between the chalcogen unit and the O atoms: Se?O(anion) 2.713?(3), Se?O(cation) 2.987?(3) and S?O(anion) 2.958?(3)?Å.

| S-EPMC3648238 | biostudies-literature

{2-[(1,3-Benzo-thia-zol-2-yl)meth-oxy]-5-bromo-phen-yl}(phen-yl)methanone.

Project description:In the title compound, C21H14BrNO2S, the dihedral angle between the planes of the benzo-thia-zole and phenyl-methanone groups is 63.4 (2)°. In the crystal, pairs of C-H⋯N hydrogen bonds link the mol-ecules to form inversion dimers, which are further linked by C-H⋯O inter-actions into chains along the c axis. C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.863 (1) Å] further stabilize the mol-ecular assembly.

| S-EPMC3685117 | biostudies-literature

{3-[(2-Chloro-1,3-thia-zol-4-yl)meth-yl]-1,3-thia-zolidin-2-yl-idene-amino}-formonitrile.

Project description:In the title compound, C(8)H(7)ClN(4)S(2), the dihedral angle between the thia-zolidine ring (r.m.s. deviation = 0.028 Å) and the thia-zole ring (r.m.s. deviation = 0.004 Å) is 74.74 (6)°. The formonitrile group is almost coplanar with the attached ring [C-N-C-N torsion angle = 167 (2)°.

| S-EPMC2983363 | biostudies-literature

(Z)-N-{3-[(2-Chloro-1,3-thia-zol-5-yl)meth-yl]-1,3-thia-zolidin-2-yl-idene}cyanamide.

Project description:In the title compound, C(8)H(7)ClN(4)S(2), the thia-zole ring is essentially planar [r.m.s. deviation = 0.0011 (2) Å] and conformation of the thia-zolidine ring is twisted on the C-C bond. The C=N bond has a Z configuration.

| S-EPMC3238956 | biostudies-literature

Crystal structure of (±)-3-[(benzo[d][1,3]dioxol-5-yl)meth-yl]-2-(3,4,5-tri-meth-oxy-phen-yl)-1,3-thia-zolidin-4-one.

Project description:In the title thia-zolidine-4-one derivative, C20H21NO6S, the central thia-zolidine ring is essentially planar (r.m.s. deviation for all non-H atoms = 0.0287?Å) and forms a dihedral angle of 88.25?(5)° with the meth-oxy-substituted benzene ring and 74.21?(4)° with the 1,3-benzodioxole ring. The heterocyclic ring (with two O atoms) fused to benzene ring adopts an envelope conformation with the non-ring-junction C atom as the flap. In the crystal, the mol-ecules are linked into chains along [001] through weak C-H?O inter-actions, forming R (4) 4(28) edge-fused rings.

| S-EPMC4257375 | biostudies-literature

{2-[(1,3-Benzo-thia-zol-2-yl)meth-oxy]-5-fluoro-phen-yl}(4-chloro-phen-yl)methanone.

Project description:The asymmetric unit of the title compound, C21H13ClFNO2S, contains two independent mol-ecules with similar conformations. In the mol-ecules, the thia-zole ring is essentially planar [maximum atomic deviations = 0.014 (4) and 0.023 (5) Å] and is oriented with respect to the fluoro-phenyl ring and chloro-phenyl rings at 9.96 (18) and 70.39 (18)° in one mol-ecule and at 7.50 (18) and 68.43 (18)° in the other; the dihedral angles between the fluoro-phenyl and chloro-phenyl rings are 64.9 (2) and 64.6 (2)°, respectively. Inter-molecular C-H⋯O and C-H⋯F hydrogen bonds stabilize the three-dimensional supra-molecular architecture. Weak C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.877 (3) Å] lead to a criss-cross mol-ecular packing along the c axis.

| S-EPMC3772451 | biostudies-literature

4-[(2,5-Dimethyl-1,3-thia-zol-4-yl)meth-yl]-4-hydr-oxy-2-methyl-isoquinoline-1,3(2H,4H)-dione.

Project description:In the title isoquinoline-dione compound, C(16)H(16)N(2)O(3)S, the piperidine ring in the tetra-hydro-isoquinoline ring system adopts a half-boat conformation. The essentially planar thia-zole ring [maximum deviation = 0.007?(2)?Å] makes a dihedral angle of 34.49?(7)° with the mean plane through the tetra-hydro-isoquinoline ring system. In the crystal structure, two neighbouring mol-ecules are linked via pairs of O-H?N and C-H?O hydrogen bonds into inversion-related dimers incorporating R(2) (2)(9) hydrogen-bond ring motifs. These dimers are further linked by weak inter-molecular C-H?? inter-actions.

| S-EPMC2983771 | biostudies-literature

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