Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-5-[(2-Hy-droxy-5-meth-oxy-benzyl-idene)amino]-1,3,4-thia-diazole-2(3H)-thione.

ABSTRACT: In the title thione-Schiff base compound, C(10)H(9)N(3)O(2)S(2), the dihedral angle between the benzene ring and the five-membered ring is 6.69 (8)°. An intra-molecular O-H⋯N hydrogen bond forms an S(2) (2)(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯S inter-actions occur, generating R(2) (2)(8) ring motifs. The crystal structure features a S⋯S contact [3.3776 (7) Å], which is significantly shorter than the sum of the van der Waals radii (3.7 Å). The crystal structure also features C-H⋯O and π-π inter-actions [centroid-centroid distances = 3.4636 (9)-3.808 (1) Å].

SUBMITTER: Kargar H

PROVIDER: S-EPMC3238963 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-5-[(2-Hy-droxy-5-meth-oxy-benzyl-idene)amino]-1,3,4-thia-diazole-2(3H)-thione.

Kargar Hadi H Kia Reza R Tahir Muhammad Nawaz MN

Acta crystallographica. Section E, Structure reports online 20111116 Pt 12

In the title thione-Schiff base compound, C(10)H(9)N(3)O(2)S(2), the dihedral angle between the benzene ring and the five-membered ring is 6.69 (8)°. An intra-molecular O-H⋯N hydrogen bond forms an S(2) (2)(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯S inter-actions occur, generating R(2) (2)(8) ring motifs. The crystal structure features a S⋯S contact [3.3776 (7) Å], which is significantly shorter than the sum of the van der Waals radii (3.7 Å). The crystal structure also f ...[more]

PMID: 22199812

Similar Datasets

(E)-5-[(2-Hy-droxy-3-meth-oxy-benzyl-idene)amino]-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title compound, C(10)H(9)N(3)O(2)S(2), the dihedral angle between the benzene ring and the five-membered ring is 1.54 (13)°. An intra-molecular O-H⋯N hydrogen bond makes an S(6) ring. In the crystal, mol-ecules are linked together through bifurcated N-H⋯(O,O) hydrogen bonds having R(1) (2)(5) ring motifs, forming chains along the b axis. The crystal structure also features π-π inter-actions, with centroid-centroid distances of 3.699 (3)-3.767 (3) Å.

| S-EPMC3239138 | biostudies-literature

5-[(E)-(5-Bromo-2-hy-droxy-benzyl-idene)amino]-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title mol-ecule, C(9)H(6)BrN(3)OS(2), the dihedral angle between the benzene ring and the five-membered ring is 5.5?(3)°. An intra-molecular O-H?N hydrogen bond forms an S(6) ring motif. In the crystal, N-H?S hydrogen bonds link mol-ecules into centrosymmetric dimers creating R(2) (2)(8) ring motifs. In addition, there are inter-molecular S?S [3.430?(2)?Å] contacts. The crystal used was a non-merohedral twin with a ratio of 0.113?(3):0.887?(3) for the components.

| S-EPMC3239069 | biostudies-literature

(E)-5-[(3-Eth-oxy-2-hy-droxy-benzyl-idene)amino]-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title compound, C(11)H(11)N(3)O(2)S(2), the dihedral angle between the benzene ring and the five-membered ring is 6.85?(9)°. An intra-molecular O-H?N hydrogen bond makes an S(6) ring motif. In the crystal, mol-ecules are linked through bifurcated N-H?(O,O) hydrogen bonds with R(1) (2)(5) ring motifs, forming chains along the b axis. A short C?S contact [3.3189?(19)?Å], which is shorter than the sum of the van der Waals radii of these atoms (3.50?Å), occurs in the structure. The crystal structure is further stabilized by C-H?N hydrogen bonding and ?-? inter-actions [centroid-centroid distance = 3.7649?(12)?Å].

| S-EPMC3239070 | biostudies-literature

3-Benzhydryl-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title compound, C15H12N2S2, the two phenyl rings and the planar (r.m.s. deviation = 0.002 Å) thia-diazole ring adopt a propeller conformation about the central C-H axis with H-C-C-C(phen-yl) torsion angles of 44 and 42° and an H-C-N-C(thia-diazole) torsion angle of 28°. Intra-molecular C-H⋯S and C-H⋯N contacts are observed. In the crystal, centrosymmetrically related mol-ecules associate through C-H⋯π inter-actions. These are connected into a supra-molecular chain along [101] by C-H⋯N inter-actions.

| S-EPMC3884419 | biostudies-literature

5-Eth-oxy-1,3,4-thia-diazole-2(3H)-thione.

Project description:In the title compound, C(4)H(6)N(2)OS(2), the dihedral angle between the five-membered heterocyclic ring and the plane of the eth-oxy group is 4.9 (2)°. The 1,3,4-thiadiazole-2-thione unit is planar, with an r.m.s. deviation of 0.011 Å from the corresponding squares plane defined by the seven constituent atoms. In the crystal, pairs of N-H⋯S hydrogen bonds link the mol-ecules into inversion dimers.

| S-EPMC3275248 | biostudies-literature

5-(4-Pyrid-yl)-1,3,4-thia-diazole-2(3H)-thione.

Project description:The title compound C(7)H(5)N(3)S(2), occurs as the thione tautomer in the solid state; the dihedral angle between the pyridine and thia-diazole ring planes is 2.08 (6)°. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds, generating C(8) chains propagating in [010].

| S-EPMC3050180 | biostudies-literature

3-Methyl-5-methyl-sulfanyl-1,3,4-thia-diazole-2(3H)-thione.

Project description:The title compound, C(4)H(6)N(2)S(3), has two very similar mol-ecules per asymmetric unit. The nine non-H atoms in each mol-ecule are coplanar, both having comparable r.m.s. deviations of 0.002 Å. The main inter-est in the rather simple structure resides in a survey of very weak (in some cases, borderline) non-bonding inter-actions of various kinds, viz. S⋯S, C-H⋯π, π-π [centroid-centroid distance = 3.8958 (13) Å] and C-S⋯π [3.7271 (11) Å], which act as the major driving force for the arrangement of mol-ecules in the structure. The role of long, though highly directional, S⋯S contacts (d > 3.60 Å), and their relevance to the stability of the structure is discussed.

| S-EPMC3470395 | biostudies-literature

5-[(E)-(2-Hy-droxy-benzyl-idene)amino]-1H-1,3-benzimidazole-2(3H)-thione.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C(14)H(11)N(3)OS. In each, the benzimidazole ring system is essentially planar, with maximum deviations of 0.010 (2) and 0.006 (2) Å, and makes dihedral angles of 8.70 (9) and 13.75 (8)°, respectively, with the hy-droxy-substituted benzene rings. Each mol-ecule adopts an E configuration about the central C=N double bond. In the crystal, the two independent mol-ecules are connected via inter-molecular N-H⋯S hydrogen bonds, forming dimers. Furthermore, the dimers are connected by N-H⋯O hydrogen bonds into mol-ecular ribbons along the c axis. There is an intra-molecular O-H⋯N hydrogen bond in each mol-ecule, which generates an S(6) ring motif.

| S-EPMC3050258 | biostudies-literature

(E)-4-Hy-droxy-N'-(4-hy-droxy-3-meth-oxy-benzyl-idene)benzohydrazide.

Project description:In the title compound, C(15)H(14)N(2)O(4), the N=C double bond has an E configuration. The two benzene rings make a dihedral angle of 28.59 (6)°. In the crystal, mol-ecules are linked into a three-dimensional network by inter-molecular N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds and stabilized by weak C-H⋯π inter-actions.

| S-EPMC3011781 | biostudies-literature

(E)-4-Hy-droxy-N'-(2-hy-droxy-4-meth-oxy-benzyl-idene)benzohydrazide.

Project description:In the title compound, C(15)H(14)N(2)O(4), the dihedral angle between the benzene rings is 40.59 (4)° and an intra-molecular O-H⋯N hydrogen bond generates an S(6) ring. In the crystal, N-H⋯O, O-H⋯O and C-H⋯O inter-actions link the mol-ecules into a three-dimensional network.

| S-EPMC3394058 | 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