Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Methyl-sulfan-yl-1H-perimidin-3-ium iodide.

ABSTRACT: In the structure of the title salt C(12)H(11)N(2)S(+)·I(-), the methyl-sulfanyl group of the cation is nearly coplanar with the perimidine rings, as indicated by the C-S-C-N torsion angles of 2.9?(5) and -177.2?(3)°, respectively. The (S)C-N bond lengths in the heterocyclic ring are approximately equal [1.325?(5) and 1.326?(6)?Å] suggesting a degree of delocalization. In the crystal, cations and anions are linked via two discrete N-H?I hydrogen bonds, forming chains along the b axis.

SUBMITTER: Ghorbani MH

PROVIDER: S-EPMC3435637 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Methyl-sulfan-yl-1H-perimidin-3-ium iodide.

Ghorbani Mohammad Hassan MH

Acta crystallographica. Section E, Structure reports online 20120801 Pt 9

In the structure of the title salt C(12)H(11)N(2)S(+)·I(-), the methyl-sulfanyl group of the cation is nearly coplanar with the perimidine rings, as indicated by the C-S-C-N torsion angles of 2.9 (5) and -177.2 (3)°, respectively. The (S)C-N bond lengths in the heterocyclic ring are approximately equal [1.325 (5) and 1.326 (6) Å] suggesting a degree of delocalization. In the crystal, cations and anions are linked via two discrete N-H⋯I hydrogen bonds, forming chains along the b axis. ...[more]

PMID: 22969510

Similar Datasets

Bis{2-[4-(methyl-sulfan-yl)phen-yl]-1H-benzimidazol-3-ium} tetra-bromido-cuprate(II) dihydrate.

Project description:The asymmetric unit of the title compound, (C(14)H(13)N(2)S)(2)[CuBr(4)]·2H(2)O, contains two cations, one anion and two solvent water mol-ecules that are connected via O-H?Br, N-H?Br and N-H?O hydrogen bonds into a two-dimensional polymeric structure. The cations are arranged in a head-to-tail fashion and form stacks along [100]. The central Cu(II) atom of the anion is in a distorted tetra-hedral environment.

| S-EPMC3089137 | biostudies-literature

3-Allyl-1-methyl-1H-benzotriazol-3-ium iodide.

Project description:In the crystal structure of 1-methyl-3-allyl benzotriazolium iodide, C(10)H(12)N(3) (+)·I(-), centrosymmetric dimers of coplanar cations are π-stacked with an inter-planar distance of 3.453 (6) Å. The iodide anions are situated above and below the formally positive charged triazolium rings.

| S-EPMC3435747 | biostudies-literature

Bis{2-[4-(methyl-sulfan-yl)phen-yl]-1H-benzimidazol-3-ium} tetra-bromido-cadmate(II) ethanol monosolvate.

Project description:In the anion of the title compound, (C(14)H(13)N(2)S)(2)[CdBr(4)]·C(2)H(5)OH, the Cd(II) atom is in a distorted tetra-hedral environment and one of the Br atoms is disordered over three sites with site-occupancy factors of 0.828?(5), 0.106?(3) and 0.068?(4). In the crystal, inter-molecular N-H?O, C-H?O and N-H?Br inter-actions result in a two-dimensional polymeric network extending parallel to (010).

| S-EPMC3120599 | biostudies-literature

Bis{3-amino-1-carbamo-thioyl-5-[(2-{[(5-methyl-1H-imidazol-3-ium-4-yl)meth-yl]sulfan-yl}eth-yl)amino]-1H-1,2,4-triazol-4-ium} hexa-chloridobismuthate(III) nitrate dihydrate.

Project description:The asymmetric unit of the title hydrated salt, (C10H18N8S2)2[BiCl6]NO3·2H2O, contains two independent 3-amino-1-carbamo-thioyl-5-[(2-{[(5-methyl-1H-imidazol-3-ium-4-yl)meth-yl]sulfan-yl}eth-yl)amino]-1H-1,2,4-triazol-4-ium cations, one hexa-chloridobismuthate anion, one nitrate anion and two solvent water mol-ecules. The dihedral angles between the imidazole and triazole rings in the cations are 44.7 (3) and 89.4 (3)°. The Bi(III) ion is coordinated by six chloride ligands in a slightly distorted octa-hedral geometry. In each cation, an intra-molecular N-H⋯S hydrogen bond is observed. In the crystal, N-H⋯Cl, N-H⋯S, N-H⋯O, O-H⋯Cl, O-H⋯S and O-H⋯O hydrogen bonds connect the components into a three-dimensional network. In addtion, π-π stacking inter-actions between inversion-related triazole rings are observed, with a centroid-centroid distance of 3.322 (3) Å

| S-EPMC3772431 | biostudies-literature

2-Hy-droxy-methyl-1,3-dimethyl-1H-benzimidazol-3-ium iodide.

Project description:In the cation of the title compound, C10H13N2O(+)·I(-), all non-H atoms, with the exception of the O atom, are essentially coplanar, with a maximum deviation of 0.04?(1)?Å. In the crystal, the cations and anions are arranged in layers parallel to (100). The cations are connected to the anions via an O-H?I hydrogen bond and there are significant ?-? stacking inter-actions between cation layers, with centroid-centroid distances in the range 3.606?(5)-3.630?(5)?Å. A weak intra-molecular C-H?O hydrogen bond is also observed. The crystal studied was an inversion twin with refined components of 0.52?(5) and 0.48?(5).

| S-EPMC3884380 | biostudies-literature

2-({1-[2-(Methyl-sulfan-yl)phen-yl]-1H-tetra-zol-5-yl}sulfan-yl)acetic acid.

Project description:In the title compound, C10H10N4O2S2, the tetra-zole and benzene rings are almost normal to one another, with a dihedral angle between their planes of 84.33?(9)°. In the crystal, mol-ecules are linked via pairs of bifurcated O-H?(N,N) hydrogen bonds, forming inversion dimers with graph-set motif R 4 (4)(12). The dimers are linked by significant ?-? inter-actions involving inversion-related tetra-zole rings and inversion-related benzene rings, with centroid-centroid distances of 3.7376?(14) and 3.8444?(15)?Å, respectively.

| S-EPMC3648285 | biostudies-literature

Bis[(1-methyl-1H-tetra-zol-5-yl)sulfan-yl]methane.

Project description:The mol-ecule of the title compound, C(5)H(8)N(8)S(2), lies on a twofold rotation axis that relates on 1-methyl-tetra-zolyl group to the other; the five-membered rings are twisted by 53.1?(1)°.

| S-EPMC3100044 | biostudies-literature

Bis[(1-methyl-1H-tetra-zol-5-yl)sulfan-yl]ethane.

Project description:The title compound, C(6)H(10)N(8)S(2), was prepared by the nucleophilic substitution reaction of 5-mercapto-1-methyl-tetra-zole and dichloro-ethane. In the crystal, the mol-ecule possesses an approximate non-crystallographic twofold symmetry axis. The crystal packing is stabilized by weak inter-molecular C-H⋯N and π-π inter-actions [centroid-centroid distances = 3.448 (6), 3.5085 (5) and 3.4591 (2) Å]. The two five-membered rings form a dihedral angle of 1.9 (2)°.

| S-EPMC3151974 | biostudies-literature

1-Methyl-4-(1-methyl-1H-benzimidazol-2-yl)pyridinium iodide.

Project description:The cation of the title compound, C(14)H(14)N(3) (+)·I(-), is non-planar, the dihedral angle between the benzimidazole and the 1-methyl-pyridinium planes being 37.4?(2)°. The crystal structure is stabilized by weak ?-? stacking inter-actions, the centroid-centroid distances between 1-methyl-imidazole and benzimidazole planes being 3.678?(4)?Å.

| S-EPMC2980206 | biostudies-literature

Crystal structures of 2,6-bis-[(1H-1,2,4-triazol-1-yl)meth-yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl-ene)]bis-(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide.

Project description:In the structures of the 2,6-bis-(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C11H11N7, (I) and the iodide triiodide salt, C13H17N7 (2+)·I(-)·I3 (-), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4 (2)° in (II), in which the dication lies across a crystallographic mirror plane. The overall packing structure for (I) is two-dimensional with the layers lying parallel to the (001) plane. In (II), the triiodide anion lies within the mirror plane, occupying the space between the two triazole substituent groups and was found to have minor disorder [occupancy ratio 0.9761 (9):0.0239 (9)]. The overall packing of structure (II) can be described as two-dimensional with the layers stacking parallel to the (001) plane. In the crystal, the predominant inter-molecular inter-actions in (I) and (II) involve the acidic hydrogen atom in the third position of the triazole ring, with either the triazole N-atom acceptor in weak C-H⋯N hydrogen bonds in (I), or with halide counter-ions through C-H⋯I inter-actions, in (II).

| S-EPMC4384632 | 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