Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Catena-Poly[[[2-({6-[(pyrimidin-2-ylsulfanyl-?S)meth-yl]pyridin-2-yl-?N}methyl-sulfan-yl)pyrimidine]-copper(I)]-?-thio-cyanato-?(2)N:S].

ABSTRACT: The N-heterocyclic ligand in the title compound, [Cu(NCS)(C(15)H(13)N(5)S(2))](n), coordinates to the Cu(I) atom through its pyridine N-donor site, and adjacent metal atoms are bridged by the thio-cyanate ion, forming a helical chain along the b axis. The geometry of the metal atom is tetra-hedral owing to a somewhat long intra-molecular Cu-S inter-action of 2.5621?(9)?Å.

SUBMITTER: Peng R

PROVIDER: S-EPMC3343831 | biostudies-other | 2012 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

catena-Poly[[[2-({6-[(pyrimidin-2-ylsulfanyl-κS)meth-yl]pyridin-2-yl-κN}methyl-sulfan-yl)pyrimidine]-copper(I)]-μ-thio-cyanato-κ(2)N:S].

Peng Rong R Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20120317 Pt 4

The N-heterocyclic ligand in the title compound, [Cu(NCS)(C(15)H(13)N(5)S(2))](n), coordinates to the Cu(I) atom through its pyridine N-donor site, and adjacent metal atoms are bridged by the thio-cyanate ion, forming a helical chain along the b axis. The geometry of the metal atom is tetra-hedral owing to a somewhat long intra-molecular Cu-S inter-action of 2.5621 (9) Å. ...[more]

PMID: 22589805

Similar Datasets

Aqua-chlorido-(2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) chloride hydrate.

Project description:A copper(II) complex of the non-symmetric bidentate ligand 2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine (L1) is reported. The single-crystal X-ray structure of aqua-[aqua/chlorido-(0.49/0.51)](2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) 0.49-chloride 1.51-hydrate, [CuCl1.51(C10H13N7S)(H2O)1.49]Cl0.49·1.51H2O or [(L1)Cl1.51(H2O)1.49Cu]0.49Cl·1.51H2O, exhibits distorted square-pyramidal geometry around the metal centre, with disorder in the axial position, occupied by chloride or water. The six-membered metal-chelate ring is in a boat conformation, and short inter-molecular S⋯S inter-actions are observed. In addition to its capacity for bidentate metal coordination, the ligand has the ability to engage in further supra-molecular inter-actions as both a hydrogen-bond donor and acceptor, and multiple inter-actions with lattice solvent water mol-ecules are present in the reported structure.

| S-EPMC5730312 | biostudies-literature

Ethyl 2-[({[4-amino-5-cyano-6-(methyl-sulfan-yl)pyridin-2-yl]carbamo-yl}meth-yl)sulfan-yl]acetate monohydrate.

Project description:The title compound, C13H16N4O3S2·H2O, crystallizes in a 'folded' conformation with the ester group lying over the carbamoyl moiety, with one solvent water mol-ecule. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯O hydrogen bond, and an N-H⋯O hydrogen-bonding inter-action involving the lattice water mol-ecule. The packing involves N-H⋯N, N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on the outer sides of the layers and with channels running parallel to (101).

| S-EPMC4120541 | biostudies-literature

Ethyl 2-{[4-(pyridin-4-yl)pyrimidin-2-yl]sulfan-yl}acetate.

Project description:In the title mol-ecule, C(13)H(13)N(3)O(2)S, the pyridine and pyrimidine rings form a dihedral angle of 3.8 (1)°. The crystal packing exhibits weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3052020 | biostudies-literature

2-{[4-(Pyridin-2-yl)pyrimidin-2-yl]sulfan-yl}acetic acid.

Project description:In the title mol-ecule, C(11)H(9)N(3)O(2)S, the pyridine and pyrimidine rings are almost parallel [dihedral angle = 6.7 (1)°]. In the crystal, adjacent mol-ecules are joined by O-H⋯N and C-H⋯O hydrogen bonds, leading to the formation of a sheet parallel to (10[Formula: see text]).

| S-EPMC3247330 | biostudies-literature

N-[(Methyl-sulfan-yl)meth-yl]benzamide.

Project description:In the title compound, C(9)H(11)NOS, the phenyl ring and formamide unit make a dihedral angle of 23.93 (14)°, whereas the (methyl-sulfan-yl)methyl group is oriented at a dihedral angle of 61.31 (8)° with respect to the phenyl ring. There are inter-molecular N-H⋯O hydrogen bonds, forming C(4) chains along the [010] direction. These polymeric chains are linked by C-H⋯O hydrogen bonds to form polymeric sheets in the (110) plane.

| S-EPMC3295445 | biostudies-literature

4,6-Bis[4-(benzyl-sulfan-yl)styr-yl]-2-(methyl-sulfan-yl)pyrimidine.

Project description:The title compound, C(35)H(30)N(2)S(3), has been synthesized by a solvent-free reaction. The mol-ecule exhibits an E,E configuration, the benzene rings and pyrimidine rings being located on the opposite sides of the C=C bonds. The centroid-centroid separation of 3.5808 (17) Å indicates the existence of π-π stacking between nearly parallel pyrimidine and benzene rings of adjacent mol-ecules.

| S-EPMC2915314 | biostudies-literature

(E)-[({[(3-Methyl-phen-yl)meth-yl]sulfan-yl}methane-thio-yl)amino](1-phenyl-pentyl-idene)amine.

Project description:In the structure of the title compound, C(20)H(24)N(2)S(2), the central CN(2)S(2) atoms are planar (r.m.s. deviation = 0.0205 Å) but both benzene rings are twisted out of this plane forming dihedral angles of 23.03 (6) and 84.75 (4)° (tol-yl); the n-butyl group occupies a position normal to the plane [N-C-C-C torsion angle = -84.33 (16)°]. The conformation of the imine bond [1.2888 (18) Å] is E. The syn arrangement of the thione S and amino H atoms enables the formation of N-H⋯S hydrogen bonds between centrosymmetrically related mol-ecules. These lead to eight-membered {⋯HNC=S}(2) synthons which are further stabilized by proximate C-H⋯S interactions. The resulting dimeric aggregates are connected into a supra-molecular chain along the c axis by C-H⋯π(tol-yl) inter-actions.

| S-EPMC3120291 | biostudies-literature

4-Hydrazino-2-(methyl-sulfan-yl)-pyrimidine.

Project description:In the crystal of the title compound, C(5)H(8)N(4), centrosymmetric dimers are linked by pairs of N-H⋯N hydrogen bonds. Further N-H⋯N links result in a two-dimensional array whereby wave-like supra-molecular chains are inter-connected by R(2) (2)(8) ring motifs.

| S-EPMC2968169 | biostudies-literature

catena-Poly[[{2-[(2-hy-droxy-eth-yl)imino-meth-yl]-6-meth-oxy-phenolato}copper(II)]-μ-thio-cyanato].

Project description:In the title thio-cyanate-bridged polynuclear copper(II) complex, [Cu(C(10)H(12)NO(3))(NCS)](n), the Cu atom is five-coordinated in a square-pyramidal geometry, with one phenolato O, one imino N and one hy-droxy O atom of a Schiff base ligand and one thio-cyanato N atom defining the basal plane, and with one thio-cyanato S atom occupying the apical position. In the crystal structure, pairs of adjacent complex mol-ecules are linked through inter-molecular O-H⋯O hydrogen bonds into dimers. The dimers are further linked via Cu⋯S inter-actions, forming two-dimensional layers parallel to the bc plane.

| S-EPMC3008078 | biostudies-literature

catena-Poly[[bis-(acetato-κO)aqua-copper(II)]-μ-5-(pyridin-3-yl)pyrimidine-κN:N].

Project description:In the title compound, [Cu(CH(3)CO(2))(2)(C(9)H(7)N(3))(H(2)O)](n), the Cu(II) ion is penta-coordinated in a square-pyramidal geometry. The N atoms of the two chelating symmetry-related 5-(pyridin-3-yl)pyrimidine ligands and the O atoms of the two monodentate acetate anions are nearly coplanar, with a mean deviation from the least-squares plane of 0.157 (2) Å and the Cu(II) ion is displaced by 0.050 (3) Å from this plane towards the apical water O atom. Bridging through the bis-monodentate 5-(pyridin-3-yl)pyrimidine ligand forms a one-dimensional coordination polymer extending parallel to [010]. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into a two-dimensional supra-molecular structure parallel to (100). The crystal studied was an inversion twin with a 0.57 (3):0.43 (3) domain ratio.

| S-EPMC3254350 | 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