Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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 ?-? stacking between nearly parallel pyrimidine and benzene rings of adjacent mol-ecules.

SUBMITTER: Wang M

PROVIDER: S-EPMC2915314 | biostudies-other | 2007

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Wang Min M Cheng Le-Hua LH Chu Xian-Ping XP Xu Shi-You SY

Acta crystallographica. Section E, Structure reports online 20071212 Pt 1

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. ...[more]

PMID: 21200822

Similar Datasets

Crystal structure of 4,6-bis-[(E)-4-bromo-styr-yl]-2-(butyl-sulfan-yl)pyrimidine.

Project description:In the title compound, C24H22Br2N2S, the dihedral angles between the central pyrimidine ring and the pendant bromo-benzene rings are 11.02?(11) and 13.20?(12)°. The butyl side chain adopts a gauche conformation [C-C-C-C = -67.4?(4)°]. In the crystal, weak aromatic ?-? stacking is observed between the pyrimidine ring and one of the benzene rings [centroid-centroid separation = 3.6718?(17)?Å].

| S-EPMC4257452 | biostudies-literature

Crystal structure of 2-butyl-sulfanyl-4,6-bis-[(E)-4-(di-methyl-amino)-styr-yl]pyrimidine.

Project description:In the title compound, C28H34N4S, the dihedral angles between the pyrimidine ring and the pendant 4-(di-methyl-amino)-benzene rings are 14.20 (5) and 14.56 (4)°. The butyl side chain adopts an anti conformation [C-C-C-C = -171.53 (13)°]. No directional inter-actions beyond van der Waals contacts occur in the crystal structure The title mol-ecule has a D-A-D structure, in which the pyrimidine ring is the electron-withdrawing part and the 4-(di-methyl-amino)-benzene rings are the electron-donating parts.

| S-EPMC4719932 | biostudies-literature

Crystal structure of 2-butyl-sulfanyl-4,6-bis-[(E)-styr-yl]pyrimidine.

Project description:In the title compound, C24H24N2S, the dihedral angles between the central pyrimidine ring and pendant benzene rings are 18.46?(6) and 5.95?(6)°. The butyl-sulfanyl side chain adopts a twisted conformation [S-C-C-C = 177.34?(10)° and C-C-C-C = 67.68?(18)°]. No directional inter-actions beyond typical van der Waals contacts could be identified in the crystal.

| S-EPMC4420047 | biostudies-literature

N'-[Bis(benzyl-sulfan-yl)methyl-idene]benzohydrazide.

Project description:In the title hydrazonodithio-ate, C(21)H(19)N(3)OS(2), the amide group is twisted out of the plane through the S(2)C=N atoms: the C-N-N-C torsion angle is 139.71?(13)°. The pyridine ring forms dihedral angles of 52.96?(8) and 86.46?(8)° with the phenyl rings, and the latter are approximately orthogonal [dihedral angle = 76.42?(9)°]. Supra-molecular chains sustained by N-H?O hydrogen bonds and propagated by glide symmetry along the c axis are found in the crystal structure. The chains are consolidated into a three-dimensional architecture by C-H?O and C-H?N inter-actions.

| S-EPMC3379243 | biostudies-literature

4,6-Dimeth-oxy-2-(methyl-sulfan-yl)pyrimidine.

Project description:The title compound, C(7)H(10)N(2)O(2)S, is essentially planar [maximum deviation 0.018?(4)?Å]. In the crystal, mol-ecules are linked into chains by C-H?N hydrogen bonds and the chains are arranged in layers parallel to the ab plane.

| S-EPMC2977336 | biostudies-other

Bis(benzyl-sulfan-yl)methane.

Project description:In the title compound, C(15)H(16)S(2), the structure of the dithioalkyl chain is a helix with an all-cis conformation. The dihedral angle between the mean planes of the terminal aromatic rings is 74.60?(4)°. In the crystal structure, weak C-H?? inter-actions contribute to the stabilization of the packing.

| S-EPMC2979583 | biostudies-literature

Bis(4,4'-bipyrid-yl)bis{2-[4,6-bis-(carboxy-methyl-sulfan-yl)-1,3,5-triazin-2-ylsulfan-yl]acetato}zinc(II).

Project description:In the title compound, [Zn(C(9)H(8)N(3)O(6)S(3))(2)(C(10)H(8)N(2))(2)], the central Zn(II) ion, situated on a center of inversion, adopts an octa-hedral geometry coordinated by four O atoms from two carboxyl-ate groups and two carboxylic groups of two symmetry-related TTTA ligands and two N atoms from two bpy mol-ecules {TTTA is 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanedi-yl)]triacetic acid and bpy is 4,4'-bipyridine}. These mononuclear units are connected through complementary O-H⋯X hydrogen bonds, as well as through weak C-H⋯X (X = O and N) inter-actions, resulting in a three-dimensional supra-molecular architecture.

| S-EPMC2983928 | biostudies-literature

2-Benzyl-sulfanyl-4-[(4-methyl-phen-yl)sulfan-yl]-6-pentyl-pyrimidine-5-carbonitrile.

Project description:In the title compound, C(24)H(25)N(3)S(2), the S-bound benzene rings have orthogonal [dihedral angle = 85.31?(9)°] and splayed [67.92?(11)°] orientations with respect to the pyrimidine ring; the dihedral angle between the benzene rings is 48.18?(12)°. The pentyl group has an extended all-trans conformation and lies to one side of the pyrimidine ring [the N(py)-C(py)-C(p)-C(p) torsion angle = -85.7?(2)°; py = pyrimidine and p = pent-yl].

| S-EPMC3393321 | biostudies-literature

N'-[Bis(benzyl-sulfan-yl)methyl-idene]-4-meth-oxy-benzohydrazide.

Project description:In the title compound, C(23)H(22)N(2)O(2)S(2), the dihedral angles between the 4-meth-oxy-substituted phenyl ring and the other two phenyl rings are 84.4?(4) and 77.7?(1)°, respectively, while the dihedral angle between the two phenyl rings is 57.5?(2)°. The amino group is not involved in an N-H hydrogen bond. The crystal packing is established by inter-molecular C-H?O packing inter-actions involving a relatively rare weak three-center hydrogen bond between the keto O atom and H atoms of the two nearby phenyl rings, which link the mol-ecules into chains running along the a axis. Additional weak inter-molecular hydrogen-bond inter-actions between the 4-meth-oxy O atom and one of the phenyl rings and provide added stability to the crystal packing.

| S-EPMC3007250 | biostudies-literature

4,6-Dimeth-oxy-2-(methyl-sulfan-yl)pyrimidine-4-hy-droxy-benzoic acid (1/1).

Project description:The base mol-ecule of the title co-crystal, C7H10N2O2S·C7H6O3, is essentially planar, with a maximum deviation of 0.0806?(14)?Å for all non-H atoms. The acid mol-ecule is also nearly planar, with a dihedral angle of 8.12?(14)° between the benzene ring and the carb-oxy group. In the crystal, the acid mol-ecules form an inversion dimer through a pair of O-H?O hydrogen bonds with an R2(2)(8) ring motif. The pyrimidine mol-ecules are linked on both sides of the dimer into a heterotetra-mer via O-H?N and C-H?O hydrogen bonds with R2(2)(8) ring motifs. The heterotetra-mers are further linked by weak C-H?O hydrogen bonds, forming a tape structure along [1-10].

| S-EPMC3589001 | 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