Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ACCESS DATA

Json Xml

Publications

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

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 ?-? inter-actions between the thia-zole and benzene rings [centroid-to-centroid distance = 3.8256?(10)?Å].

| S-EPMC3793768 | 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

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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data