Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-{2-[(1,3-Benzothia-zol-2-yl)sulfanyl-meth-yl]phen-yl}-4-meth-oxy-5,5-dimethyl-furan-2(5H)-one.

ABSTRACT: In the title compound, C(21)H(19)NO(3)S(2), the dihedral angles formed between the thia-zole ring and the adjacent benzene ring and the other benzene ring are 1.58?(3) and 76.48?(6)°, respectively. The crystal structure features a weak C-H?O inter-action.

SUBMITTER: Duan A

PROVIDER: S-EPMC3379421 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-{2-[(1,3-Benzothia-zol-2-yl)sulfanyl-meth-yl]phen-yl}-4-meth-oxy-5,5-dimethyl-furan-2(5H)-one.

Duan Anna A Yang Haikui H Zhao Peiliang P You Wenwei W

Acta crystallographica. Section E, Structure reports online 20120523 Pt 6

In the title compound, C(21)H(19)NO(3)S(2), the dihedral angles formed between the thia-zole ring and the adjacent benzene ring and the other benzene ring are 1.58 (3) and 76.48 (6)°, respectively. The crystal structure features a weak C-H⋯O inter-action. ...[more]

PMID: 22719619

Similar Datasets

4-(2-Sulfanyl-idene-1,3-benzothia-zol-3-yl)butan-2-one.

Project description:In the title compound, C(11)H(11)NOS(2), the benzine ring is coplanar with the thia-zole ring, making a dihedral angle of 0.81?(1)°. In the crystal, adjacent mol-ecules are connected into a helical chain along the b axis by S?S contacts [3.4345?(18)?Å]. These helical chains are further assembled into a three-dimensional supermolecular network by inter-molecular C-H?O hydrogen bond between aromatic ring H atoms and carbonyl groups.

| S-EPMC3011397 | 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

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

Project description: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.

| S-EPMC3884408 | biostudies-literature

N-(4,6-Dimethyl-pyrimidin-2-yl)-1,3-benzothia-zol-2-amine.

Project description:In the title compound, C(13)H(12)N(4)S, an amino N atom is connected to a 1,3-benzothia-zole fused-ring system and a dimethyl-substituted pyrimidine ring, these components being aligned [inter-planar dihedral angle = 1.9?(1)°]. The secondary amino N atom forms an inter-molecular N-H?N hydrogen bond to an N atom of the fused ring of an adjacent mol-ecule, generating a centrosymmetric cyclic hydrogen-bonded dimer [graph set R(2) (2)(8)].

| S-EPMC3247515 | biostudies-literature

Dimethyl 3-acetyl-3-(1,3-benzothia-zol-2-yl)penta-nedioate.

Project description:The title compound, C(16)H(17)NO(5)S, was one of two condensation products from the reaction of 1-(1,3-benzothia-zol-2-yl)propan-2-one with methyl chloro-acetate. The non-H atoms in each of the four substituent groups on the central quaternary C atom are virtually coplanar. The maximum deviations from the least-squares planes are 0.015 (2) and 0.020 (2) Å for the methyl C atoms in the methyl acetate substituents and 0.033 (1) Å for the linked C atom of the benzothia-zole substituent. The S, C and N atoms in the thia-zole ring of the benzothia-zole substituent lie -0.037 (2), 0.046 (2) and -0.028 (2) Å, respectively, from the mean plane defined by the benzene ring atoms.

| S-EPMC2959939 | biostudies-literature

2-(Benzothia-zol-2-yl-sulfanyl)-acetic acid.

Project description:In the title compound, C(9)H(7)NO(2)S(2), the benzine ring is essentially co-planar with the thia-zole ring, making a dihedral angle of 0.36?(7)°. In the crystal structure, mol-ecules are linked by inter-molecular O-H?N hydrogen bonds between the carb-oxy group and the thia-zole N atom into chains along [10]. The chains are assembled into a supermolecular layer structure by thia-zole ring S?S contacts [3.5679?(7)?Å].

| S-EPMC3009155 | biostudies-literature

2-(5-Chloro-1,3-benzothia-zol-2-yl)-4-meth-oxy-phenol.

Project description:In the mol-ecule of the title compound, C(14)H(10)ClNO(2)S, the dihedral angle between the almost planar benzothia-zole ring system [maximum deviation = 0.005?(2)?Å] and the benzene ring is 1.23?(9)°. The conformation of the mol-ecule is stabilized by an intra-molecular O-H?N hydrogen bond, forming an S(6) ring motif. In the crystal, mol-ecules are linked into layers parallel to the ac plane by C-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distance = 3.7365?(12)?Å].

| S-EPMC3470231 | biostudies-literature

[(1,3-Benzothia-zol-2-yl)amino-carbon-yl]meth-yl piperidine-1-carbodithio-ate monohydrate.

Project description:In the title compound, C(15)H(17)N(3)OS(3)·H(2)O, the piperidine ring has a chair conformation. The crystal structure is stabilized by weak inter-molecular N-H?O, O-H?N and O-H?O hydrogen-bonding inter-actions.

| S-EPMC3120394 | 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

6-Meth-oxy-1,3-benzothia-zol-2-amine.

Project description:The title compound, C(8)H(8)N(2)OS, is almost planar, the C-C-O-C torsion angle associated with the meth-oxy group being 0.72?(1)°. Inter-molecular amine N-H?N hydrogen-bonding inter-actions form inversion dimers [graph set R(2) (2)(8)] which are extended into chains along the b axis through amine N-H?O hydrogen bonds.

| S-EPMC3394031 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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