Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Tris(2-hydroxy-ethyl)ammonium 1,3-benzo-thia-zole-2-thiol-ate.

ABSTRACT: In the title compound, C(6)H(16)NO(3) (+)·C(7)H(4)NS(2) (-), the cations and anions are connected by O-H?N and O-H?S hydrogen bonding. Weak C-H?O hydrogen bonding between adjacent cations helps to stabilize the crystal structure.

SUBMITTER: Zhu JQ

PROVIDER: S-EPMC2969305 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Tris(2-hydroxy-ethyl)ammonium 1,3-benzo-thia-zole-2-thiol-ate.

Zhu Ji-Qin JQ Fang Hua-Cai HC Chen Bi-Yun BY Feng Mao-Song MS Li Jing-Ning JN

Acta crystallographica. Section E, Structure reports online 20090620 Pt 7

In the title compound, C(6)H(16)NO(3) (+)·C(7)H(4)NS(2) (-), the cations and anions are connected by O-H⋯N and O-H⋯S hydrogen bonding. Weak C-H⋯O hydrogen bonding between adjacent cations helps to stabilize the crystal structure. ...[more]

PMID: 21582904

Similar Datasets

4,4'-Bipyridine-1,1'-diium bis-(1,3-benzo-thia-zole-2-thiol-ate).

Project description:In the title salt, C10H10N2(2+)·2C7H4NS2(-), the complete 4,4'-bipyridine-1,1'-diium dication is generated by a center of symmetry. In the crystal, N-H?N hydrogen bonds are observed between the cations and anions.

| S-EPMC3589027 | biostudies-literature

Ethyl 2-phenyl-5-trifluoro-methyl-1,3-thia-zole-4-carboxyl-ate.

Project description:In the title compound, C(13)H(10)F(3)NO(2)S, the dihedral angle between the thia-zole and phenyl rings is 5.15?(1)°. No inter-molecular hydrogen bonding is observed in the crystal structure.

| S-EPMC2959226 | biostudies-literature

5-Chloro-4'-ethyl-3H-spiro-[1,3-benzo-thia-zole-2,1'-cyclo-hexa-ne].

Project description:In the title compound, C(14)H(18)ClNS, the 2,3-dihydro-1,3-thia-zole ring adopts an envelope with the S,N-bound C atom at the flap and the cyclo-hexane ring adopts a chair conformation. In the crystal, N-H⋯S hydrogen bonds with C(5) motifs connect the mol-ecules into chains parallel to the c axis.

| S-EPMC3344578 | biostudies-literature

2-(2H-1,3-Benzodioxol-5-yl)-1,3-benzo-thia-zole.

Project description:In the title compound, C(14)H(9)O(2)S, the benzothia-zole unit is oriented at a dihedral angle of 7.1 (1)° with respect to the benzodioxole unit. The dioxole ring adopts flattened envelope conformation with the methyl-ene C atom at the flap. The crystal packing is stabilized by π-π inter-actions [centroid-centroid distances = 3.705 (1) and 3.752 (1) Å], C-H⋯π inter-actions and a short S⋯S contact of 3.485 (1) Å.

| S-EPMC3343939 | biostudies-literature

Crystal structure of ethyl 4-(2-chloro-phen-yl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzo-thia-zole-3-carboxyl-ate.

Project description:In the title compound, C20H17ClN2O2S, the dihedral angle between the planes of the benzo-thia-zole fused ring system (r.m.s. deviation = 0.024 Å) and the chloro-benzene ring is 89.62 (12)°. The ester C-O-C-C side chain has an anti orientation [torsion angle = -155.2 (3)°]. In the crystal, weak aromatic π-π stacking inter-actions are observed between the phenyl and pyrimidine rings [centroid-centroid seperation = 3.666 (2) Å].

| S-EPMC4555405 | biostudies-literature

6-Bromo-2-methyl-sulfanyl-1,3-benzo-thia-zole.

Project description:The title mol-ecule, C(8)H(6)BrNS(2), is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thia-zole rings. The values of the geometry-based index of aromaticity (HOMA) and the nucleus-independent chemical shift (NICS) for the two cyclic fragments of the title mol-ecule are 0.95 and -9.61, respectively, for the benzene ring, and 0.69 and -7.71, respectively, for the thia-zole ring. They show that the benzene ring exhibits substanti-ally higher cyclic π-electron delocalization than the thia-zole ring. Comparison with other similar benzothia-zole fragments reveals a similar trend.

| S-EPMC3239078 | biostudies-literature

7-Nitro-2-phenyl-imidazo[2,1-b][1,3]benzo-thia-zole.

Project description:In the title mol-ecule, C15H9N3O2S, the central imidazo[2,1-b][1,3]benzo-thia-zole heterotricyclic unit is essentially planar (r.m.s. deviation = 0.021 Å). The terminal phenyl ring and nitro group are twisted by 9.06 (1) and 11.02 (4)°, respectively, from the mean plane of the heterotricycle. In the crystal, mol-ecules are linked by π-π stacking inter-actions into columns along [100]; the inter-planar distance between neighboring imidazo[2,1-b][1,3]benzo-thia-zole planes within the columns is 3.370 (2) Å. Furthermore, the columns interact with each other by secondary S⋯O [2.9922 (10) and 3.1988 (11) Å] inter-actions, forming a three-dimensional framework.

| S-EPMC3998307 | biostudies-literature

Ethyl 4-[(4-chloro-phen-oxy)meth-yl]-2-(4-nitro-phen-yl)-1,3-thia-zole-5-carboxyl-ate.

Project description:The title compound, C(19)H(15)ClN(2)O(5)S, contains two mol-ecules (A and B) in the asymmetric unit. In mol-ecule A, the dihedral angles between the thia-zole ring and the pendant chloro-benzene and nitro-benzene rings are 72.14 (15) and 3.03 (15)°, respectively. The corresponding angles for mol-ecule B are 45.56 (16) and 1.51 (14)°, respectively. In the crystal, both mol-ecules form inversion dimers linked by pairs of weak C-H⋯O inter-actions.

| S-EPMC3239066 | biostudies-literature

Butyl 3-oxo-2,3-dihydro-benzo[d][1,2]thia-zole-2-carboxyl-ate.

Project description:The title compound, C(12)H(13)NO(3)S, was synthesised by the reaction of benzo[d]isothia-zol-3(2H)-one with butyl alcohol in toluene. The benzoisothia-zolone ring system is almost planar with a mean deviation of 0.041?(1)?Å. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3239047 | biostudies-literature

5-Chloro-2-(4-meth-oxy-phen-yl)-1,3-benzo-thia-zole.

Project description:In the title compound, C14H10ClNOS, the dihedral angle between the benzothia-zole ring system and the meth-oxy-substituted benzene ring is 8.76?(16)°. In the crystal, mol-ecules are stacked in columns along the c axis and no significant inter-molecular inter-actions are observed.

| S-EPMC3588450 | 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