Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,5-Bis[(3-chloro-benz-yl)sulfan-yl]-1,3,4-thia-diazole.

ABSTRACT: The complete mol-ecule of the title compound, C(16)H(12)Cl(2)N(2)S(3), is generated by crystallographic twofold symmetry, with the S atom of the thiadiazole ring lying on the rotation axis. The dihedral angle between the mean planes of the 1,3,4-thia-diazole and benzene rings is 87.19?(7)°. In the crystal, mol-ecules are linked by C-H?N inter-actions and short S?S contacts [3.3389?(9)?Å] occur.

SUBMITTER: Sun NB

PROVIDER: S-EPMC3379226 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,5-Bis[(3-chloro-benz-yl)sulfan-yl]-1,3,4-thia-diazole.

Sun Na-Bo NB Jin Jian-Zhong JZ Ke Wei W

Acta crystallographica. Section E, Structure reports online 20120505 Pt 6

The complete mol-ecule of the title compound, C(16)H(12)Cl(2)N(2)S(3), is generated by crystallographic twofold symmetry, with the S atom of the thiadiazole ring lying on the rotation axis. The dihedral angle between the mean planes of the 1,3,4-thia-diazole and benzene rings is 87.19 (7)°. In the crystal, mol-ecules are linked by C-H⋯N inter-actions and short S⋯S contacts [3.3389 (9) Å] occur. ...[more]

PMID: 22719424

Similar Datasets

5-[(4-Meth-oxy-benz-yl)sulfan-yl]-2-methyl-1,3,4-thia-diazole.

Project description:The title mol-ecule, C(11)H(12)N(2)OS(2), is twisted with a dihedral angle of 83.63?(12)° between the 1,3,4-thia-diazole and benzene rings. The meth-oxy group deviates slightly from the attached benzene ring, with a C-C-O-C torsion angle of 4.2?(4)°. In the crystal, mol-ecules are linked by weak C-H?N inter-actions and stacked along the c axis.

| S-EPMC3050388 | biostudies-literature

2-Methyl-5-[(3-methyl-4-nitro-benz-yl)sulfan-yl]-1,3,4-thia-diazole.

Project description:The mol-ecule of the title thia-diazole derivative, C(11)H(11)N(3)O(2)S(2), has a butterfly-like structure and the whole mol-ecule is disordered with a site-occupancy ratio of 0.629?(4):0.371?(4). The mol-ecule is disordered in such a way that the 3-methyl-4-nitro-phenyl units of the major and minor components are approximately related by 180° rotation around the C-N bond axis. The dihedral angle between the 1,3,4-thia-diazole and benzene rings is 70.8?(4)° in the major component and 74.9?(6)° in the minor component. In the crystal, mol-ecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak inter-molecular C-H?O and C-H?? inter-actions and a short C?O contact [3.005?(7)?Å] are present.

| S-EPMC3050181 | biostudies-literature

2,2'-[(1,3,4-Thia-diazole-2,5-di-yl)bis-(sulfanedi-yl)]diaceto-nitrile.

Project description:In the title compound, C6H4N4S3, the 1,3,4-thia-diazole ring is essentially planar, with an r.m.s. deviation of 0.001 Å. The two N-C-S-C torsion angles in the mol-ecule are -23.41 (15) and 0.62 (14)°. One aceto-nitrile group is above the plane of the 1,3,4-thia-diazole ring and the other is below it, indicating syn and anti orientations. In the crystal, C-H⋯N hydrogen bonds link the molecules into ribbons along [010].

| S-EPMC3885093 | biostudies-literature

4,4'-[(1,3,4-Thia-diazole-2,5-di-yl)bis-(thio-methyl-ene)]dibenzonitrile.

Project description:The title mol-ecule, C(18)H(12)N(4)S(3), consists of three essentially planar fragments, viz. two methyl-substituted benzonitrile rings and a substituted thia-diazole ring. The dihedral angles between the substituted benzonitrile rings and the central thia-diazole ring are 28.29 (10) and 78.83 (6)°, and the dihedral angle between the two benzonitrile rings is 72.89 (7)°.

| S-EPMC2962212 | biostudies-literature

trans-Diaqua-bis-[2,5-bis-(pyridin-2-yl)-1,3,4-thia-diazole]nickel(II) bis-(tetra-fluoridoborate).

Project description:The bidentate 1,3,4-thia-diazole ligand, namely, 2,5-bis-(2-pyrid-yl)-1,3,4-thia-diazole (denoted L), untested as a polydentate ligand, has been found to form the monomeric title complex, [Ni(C(12)H(8)N(4)S)(2)(H(2)O)(2)](BF(4))(2). The complex shows an octa-hedral environment of the nickel cation in which the Ni(2+) ion is located on a center of symmetry, linked to two ligands and two water molecules. In this 1:2 complex (one metal for two organic ligands) each thia-diazole ligand uses one pyridyl and one thia-diazole N atom for chelate binding. In the second pyridyl substituent, the N atom is oriented towards the same direction as the S atom of the 1,3,4-thiadiazole ring. The mean plane of the thia-diazole and pyridyl rings linked to the nickel cation forms a dihedral angle with the other pyridine ring of 18.63?(8)°. The tetra-fluorido-borate ions can be regarded as free anions in the crystal lattice. Nevertheless, they are involved in an infinite two-dimensional network parallel to ([Formula: see text]01) through O-H?F hydrogen bonds.

| S-EPMC3212138 | biostudies-literature

trans-Diaqua-bis-[2,5-bis-(pyridin-2-yl)-1,3,4-thia-diazole]cobalt(II) bis-(tetra-fluoridoborate).

Project description:The bidentate 1,3,4-thia-diazole ligand substituted by two 2-pyridyl rings (denoted L) has been found to produce the new monomeric title complex, [Co(C(12)H(8)N(4)S)(2)(H(2)O)(2)](BF(4))(2). The thia-diazole and pyridyl rings surrounding the Co atom are almost coplanar [dihedral angle = 4.35?(7)°]. The mean plane defined by these heterocyclic moieties makes a dihedral angle of 18.72?(6)° with the non-coordinated pyridyl ring. The Co(2+) cation, located at a crystallographic center of symmetry, is bonded to two ligands and two water mol-ecules in a trans configuration in an octa-hedral environment. The tetra-fluorido--borate ions can be regarded as free anions in the crystal lattice. Nevertheless, they are involved in an infinite two-dimensional network along the [010] and [101] directions of O-H?F hydrogen bonds.

| S-EPMC3151744 | biostudies-literature

N,N-Bis(quinolin-8-yl)-2,2'-[(1,3,4-thia-diazole-2,5-di-yl)bis-(sulfanedi-yl)]diacetamide monohydrate.

Project description:In the title compound, C(24)H(18)N(6)O(2)S(3)·H(2)O, the thia-diazole ring makes dihedral angles of 78.00 (13) and 77.27 (13)° with the quinoline ring systems. In the crystal, mol-ecules are linked into a two-dimensional network by O-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC3238945 | biostudies-literature

Bis[1-(4-chloro-benz-yl)pyridinium] bis-(1,2,5-thia-diazole-3,4-dithiol-ato)nickelate(II).

Project description:The asymmetric unit of the salt, (C(12)H(11)ClN)(2)[Ni(C(2)N(2)S(3))(2)], comprises one cation and a half of Ni(tdas)(2) (tdas = 1,2,5-thia-diazole-3,4-dithiol-ate) anion. The Ni(II) atom is located at a centre of inversion. The Ni(II) atom has a square-planar coordination with Ni-S distances of 2.2052?(4) and 2.1970?(5)?Å. In crystal, weak C-H?S and C-H?Ni contacts are observed between the anions and cations.

| S-EPMC3212200 | biostudies-literature

5-({3-[(5-Amino-1,3,4-thia-diazol-2-yl)sulfanylmeth-yl]benz-yl}sulfan-yl)-1,3,4-thia-diazol-2-amine.

Project description:In the title compound, C(12)H(12)N(6)S(4), the two terminal thia-diazole rings are twisted with respect to the central benzene ring, making dihedral angles of 54.28?(4) and 76.56?(3)°. The dihedral angle between the two thia-diazole rings is 27.77?(4)°. Inter-molecular N-H?N hydrogen bonds stabilize the crystal packing, linking the mol-ecules into a tape along the b axis.

| S-EPMC3344171 | biostudies-literature

6-(3-Chloro-phen-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C10H8ClN3S, the dihedral angle between the mean planes of the benzene and imidazo[2,1-b][1,3,4]thia-diazole rings is 6.0?(9)°. In the crystal, mol-ecules are assembled by the formation of centrosymmetric dimers by ?-stacking of the thia-diazole and benzene rings of neighboring mol-ecules [centroid-centroid distance = 3.6938?(11)?Å] along [010].

| S-EPMC3588322 | 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