Browse
Submit Data
Databases
API
Help

Dataset Information

30 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,2'-(Sulfanediyldimethyl-ene)bis-(1,3-benzothia-zole).

ABSTRACT: In the title compound, C(16)H(12)N(2)S(3), the two benzothia-zole groups are oriented differently with respect to the -CH(2)- groups, one being approximately staggered and one nearly eclipsed. A sulfur-? inter-action of 3.3627?(11)?Å is observed between the bridging thio-ether S atom and a thia-zole ring. The crystal packing is further stabilized by inter-molecular C-H?N and C-H?? inter-actions.

SUBMITTER: Strasser CE

PROVIDER: S-EPMC3052028 | biostudies-literature | 2011 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,2'-(Sulfanediyldimethyl-ene)bis-(1,3-benzothia-zole).

Strasser Christoph E CE de Jongh Leigh-Anne LA Raubenheimer Helgard G HG Cronje Stephanie S

Acta crystallographica. Section E, Structure reports online 20110212 Pt 3

In the title compound, C(16)H(12)N(2)S(3), the two benzothia-zole groups are oriented differently with respect to the -CH(2)- groups, one being approximately staggered and one nearly eclipsed. A sulfur-π inter-action of 3.3627 (11) Å is observed between the bridging thio-ether S atom and a thia-zole ring. The crystal packing is further stabilized by inter-molecular C-H⋯N and C-H⋯π inter-actions. ...[more]

PMID: 21522378

Similar Datasets

2,2'-Hexamethyl-enedi-1,3-benzothia-zole.

Project description:The title compound, C(20)H(20)N(2)S(2), was prepared by the reaction of suberic acid and 2-amino-thio-phenol under microwave irradiation. The mol-ecule lies on an inversion center.

| S-EPMC2968253 | biostudies-literature

Tetra-?-acetato-bis-[(1,3-benzothia-zole)copper(II)](Cu-Cu).

Project description:The title compound, [Cu(2)(CH(3)CO(2))(4)(C(7)H(5)NS)(2)] or [(C(7)H(5)NS)Cu](2)(?-O(2)CCH(3))(4), crystallizes with one mol-ecule per unit cell. The coordination number of copper is six with four basal O atoms, one axial N atom and one axial Cu atom. Four acetate ligands act as bidentate linker and connect two Cu atoms, with a crystallographic inversion center located at the mid-point of the Cu-Cu bond. The acetate ligands form slightly distorted square planes around each metal ion, while the copper ions are displaced by 0.2089?(4)?Å from these planes towards the N atoms. Thus, the Cu-Cu distance is elongated to 2.6378?(7)?Å, compared with the 2.2180?(7)?Å distance between the two basal planes. The angle between the basal plane and the Cu-N bond is 4.84?(6)°.

| S-EPMC3212163 | 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

1,3-Benzothia-zole-2(3H)-selone.

Project description:The title compound, C(7)H(5)NSSe, is the product of the reaction of 2-chloro-benzothia-zole with sodium hydro-selenide. The mol-ecule is almost planar (r.m.s. deviation = 0.018?Å) owing to the presence of the long chain of conjugated bonds (Se=C-N-C=C-C=C-C=C). The geometrical parameters correspond well to those of the analog N-methyl-benzothia-zole-2(3H)-selone, demonstrating that the S atom does not take a significant role in the electron delocalization within the mol-ecule. In the crystal, mol-ecules form centrosymmetric dimers by means of inter-molecular N-H?Se hydrogen bonds. The dimers have a nonplanar ladder-like structure. Furthermore, the dimers are linked into ribbons propagating in [010] by weak attractive Se?S [3.7593?(4)?Å] inter-actions.

| S-EPMC3247443 | biostudies-literature

2,2'-[1,3-Diazinane-1,3-diylbis(methyl-ene)]bis-(4-bromo-phenol).

Project description:The title compound, C(18)H(20)Br(2)N(2)O(2), the heterocyclic ring adopts a chair conformation. The benzene rings make dihedral angles of 86.84?(10) and 60.73?(10)° with the mean plane of the heterocyclic ring. The dihedral angle between the two benzene rings is 79.77?(10)°. The mol-ecular structure is stabilized by two intra-molecular hydrogen bonds between the phenolic hy-droxy groups and N atoms with graph-set motif S(6). The crystal structure is stabilized by weak C-H?? inter-actions.

| S-EPMC3275243 | biostudies-literature

6,6'-Dimethyl-2,2'-[1,3-diazinane-1,3-diyl-bis(methyl-ene)]diphenol.

Project description:In the mol-ecule of the title compound, C(20)H(26)N(2)O(2), the 1,3-diazinane ring adopts a slightly distorted chair conformation and the hy-droxy-benzyl substituents occupy equatorial positions on the N atoms of the heterocyclic ring. There are two intra-molecular O-H?N hydrogen bonds between the N atoms of the 1,3-diazinane ring and the hy-droxy groups of the aromatic rings, with an S(6) set-graph motif. However, the two observed intra-molecular hydrogen-bond distances were different. Considering that both N atoms experience the same chemical environment, it is surprising to see the difference in O?N distances [2.6771?(14) and 2.8123?(12)?Å]. The crystal structure is further stabilized by a C-H?? interaction.

| S-EPMC3295478 | biostudies-literature

2-Hydrazinyl-4-methyl-1,3-benzothia-zole.

Project description:The title compound, C(8)H(9)N(3)S, is almost planar (r.m.s. deviation = 0.019?Å) apart from the terminal -NH(2) grouping [deviation of the N atom = 0.286?(2)?Å]. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds, generating (001) sheets.

| S-EPMC3152062 | biostudies-literature

6-Iodo-2-methyl-1,3-benzothia-zole.

Project description:The title compound, C(8)H(6)INS, is essentially planar, the largest deviation from the mean plane being for the I atom [0.075 (3) Å]. The crystal structure is mainly stabilized by inter-molecular C-I⋯N halogen bonds, forming zigzag supra-molecular chains in [10]. Relatively short off-set π-π contacts [centroid-centroid distance = 3.758 (2) Å] between the thia-zole rings of inversion-related mol-ecules link neighbouring chains and provide the secondary inter-actions for building the crystal structure.

| S-EPMC3051962 | biostudies-literature

5-Chloro-2-phenyl-1,3-benzothia-zole.

Project description:In the structure of the title compound, C(13)H(8)ClNS, the dihedral angle between the benzothia-zole ring system and the phenyl ring is 7.11 (8)°. In the crystal, mol-ecules are arranged parallel to the c axis.

| S-EPMC3435826 | biostudies-literature

catena-Poly[lead(II)-bis-(μ-2-amino-1,3-benzothia-zole-6-carboxyl-ato)].

Project description:The title complex, [Pb(C(8)H(5)N(2)O(2)S)(2)](n), consists of one Pb(II) ion located on a crystallographic twofold axis and two symmetry-related 2-amino-1,3-benzothia-zole-6-carboxyl-ate (ABTC) ligands. The central Pb(II) ion has a (4 + 2) coordination by four O atoms of the two ABTC ligands and two weaker Pb-S bonding inter-actions (Pb-S secondary bonds) from S atoms of other two neighbouring ABTC ligands. These bonds link the metal ions into zigzag chains along the c axis, which, in turn, aggregate through π-π inter-actions [centroid-centroid distance = 3.7436 Å] between ABTC rings and N-H⋯O and N-H⋯N hydrogen bonds.

| S-EPMC3011691 | 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