Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-[2-(Pyrazin-2-ylsulfan-yl)eth-yl]pyrazine-2(1H)-thione.

ABSTRACT: The title multifunctional twisted organic ligand, C(10)H(10)N(4)S(2), contains a short C=S bond [1.671?(2)?Å]. The dihedral angle between the two pyrazine rings is 39.83?(6)°. In the crystal, inter-molecular C-H?N and C-H?S hydrogen bonds result in the formation of a supra-molecular network.

SUBMITTER: Zhao XZ

PROVIDER: S-EPMC3051550 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-[2-(Pyrazin-2-ylsulfan-yl)eth-yl]pyrazine-2(1H)-thione.

Zhao Xi-Zai XZ Jia Jing-Jing JJ Ou-Yang Miao M Huang Fu-Ping FP Jiang Yi-Min YM

Acta crystallographica. Section E, Structure reports online 20110115 Pt 2

The title multifunctional twisted organic ligand, C(10)H(10)N(4)S(2), contains a short C=S bond [1.671 (2) Å]. The dihedral angle between the two pyrazine rings is 39.83 (6)°. In the crystal, inter-molecular C-H⋯N and C-H⋯S hydrogen bonds result in the formation of a supra-molecular network. ...[more]

PMID: 21523088

Similar Datasets

3-[2-(1H-Benzimidazol-2-ylsulfan-yl)eth-yl]-1,3-oxazolidin-2-one.

Project description:In the title compound, C(12)H(13)N(3)O(2)S, the oxazolidin ring displays an envelope conformation. The dihedral angle between the benzimidazole ring and the 1,3-oxazolidin-2-one mean plane is 69.85?(13)°. In the crystal, mol-ecules are linked by inter-molecular N-H?N hydrogen bonds, forming a chain parallel to the b axis.

| S-EPMC3011576 | biostudies-literature

2-(5-{6-[5-(Pyrazin-2-yl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl}-1H-1,2,4-triazol-3-yl)pyrazine.

Project description:In the title mol-ecule, C(17)H(11)N(11), the five rings are almost coplanar [maxium deviation 0.1949?(1)?Å]. The dihedral angles between the two pyrazine rings and the two triazole rings are 1.52?(4) and 2.51?(5)°, respectively. The central pyridine ring forms dihedral angles of 5.57?(1) and 1.71?(1)° with the two triazole rings. The crystal packing consists of a three-dimensional network structure generated by inter-molecular N-H?N hydrogen bonds. The crystal structure is further consolidated by ?-? stacking [centroid-to-centroid distances 3.599?(10) and 4.769?(13)?Å].

| S-EPMC3200783 | biostudies-literature

3-[1-(4-Isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(14)H(19)N(3)S, the dihedral angle between the mean planes of the five- and six-membered rings is 74.69?(4)°. Pairs of inter-molecular N-H?S inter-actions link neighbouring mol-ecules into dimers with R(2) (2)(8) ring motifs. These dimers are then linked together by the same type of inter-actions into an infinite one-dimensional chain along the b axis.

| S-EPMC2968424 | biostudies-literature

4-Amino-3-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title triazole compound, C(14)H(20)N(4)S, the dihedral angle between the triazole and benzene rings is 83.29?(11)°. The methine H atom and two methyl groups of the isobutyl group are disordered over two sites with occupancies of 0.684?(9) and 0.316?(9). In the crystal structure, N-H?S hydrogen bonds link the mol-ecules into chains running along the b axis. These chains are cross-linked into a two-dimensional network parallel to the ab plane by C-H?S hydrogen bonds.

| S-EPMC2962189 | biostudies-literature

3-{1-[4-(2-Methyl-prop-yl)phen-yl]eth-yl}-4-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(20)H(23)N(3)S, the central 1,2,4-triazole ring makes dihedral angles of 69.76?(9) and 81.69?(8)°, respectively, with the phenyl and benzene rings. In the crystal, mol-ecules are linked into a centrosymmetric dimer by a pair of inter-molecular N-H?S hydrogen bonds, generating an R(2) (2)(8) ring motif.

| S-EPMC3212329 | biostudies-literature

Bis[2-(1,3-benzothia-zol-2-ylsulfan-yl)eth-yl] ether.

Project description:The complete molecule of title compound, C(18)H(16)N(2)OS(4), is generated by crystallographic twofold symmetry, with the O atom lying on the rotation axis. The dihedral angle between the ring systems is 80.91?(2)°. In the crystal, adjacent mol-ecules are connected through ?-? stacking inter-actions [centroid-centroid distance = 3.882?(2)?Å], forming a three-dimensional network.

| S-EPMC2980199 | biostudies-literature

Tris{2-[4-(2-pyrid-yl)pyrimidin-2-ylsulfan-yl]eth-yl}amine.

Project description:The tripodal character of the title compound, C(33)H(30)N(10)S(3), arises from the three thio-ether arms surrounding a central amine N atom. The three arms have approximately the same conformation but distinct geometries in a trans-trans-cis conformation, resulting in a short pyridine-sulfanyl N?S distance of 4.320?(7)?Å. The distances of the central N atom to the N atoms of three pyridine rings in the arms are 8.305?(7), 8.032?(7) and 5.076?(9)Å. In the crystal, mol-ecules are joined into a three-dimensional supra-molecular network via effective ?-? stacking between adjacent heterocycles [centroid-centroid distances of 3.700?(3)-4.118?(4)?Å between adjacent inter-layer pyrimidine rings and 3.676?(4)?Å between the pyridine rings].

| S-EPMC2977494 | biostudies-literature

3-(1-Adamant-yl)-4-amino-1-(2-benzoyl-1-phenyl-eth-yl)-1H-1,2,4-triazol-5(4H)-thione.

Project description:In the title compound, C(27)H(30)N(4)OS, the 3-(adamantan-1-yl)-4-amino-1H-1,2,4-triazole-5(4H)-thione unit and the O atom are each disordered over two sets of sites with refined site-occupancies of 0.7630?(13) and 0.2370?(13). The 1,2,4-triazole ring of the major component forms dihedral angles of 62.61?(17) and 61.93?(16)° with the benzene rings, while that of the minor component makes corresponding angles of 86.3?(4) and 79.1?(4)°. The dihedral angle between the benzene rings is 39.21?(16)°. The mol-ecular structure is stabilized by an intra-molecular C-H?N hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?S hydrogen bonds.

| S-EPMC3344558 | biostudies-literature

4-[(E)-4-Bromo-benzyl-ideneamino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(21)H(23)BrN(4)S, the 4-bromo-benzyl-idene group is disordered over two orientations with occupancies of 0.504?(5) and 0.496?(5). One of the methyl groups of the isobutyl unit is disordered over two sites with occupancies of 0.751?(19) and 0.249?(19). The benzene rings of the isobutylphenyl and bromo-phenyl (major disorder component) groups form dihedral angles of 71.63?(11) and 21.8?(3)°, respectively, with the triazole ring. In the crystal, centrosymmetrically related mol-ecules exist as centrosymmetric N-H?S hydrogen-bonded dimers.

| S-EPMC2969682 | biostudies-literature

4-[(4-Fluoro-benzyl-idene)amino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(21)H(23)FN(4)S, the benzene rings of the isobutyl-phenyl and fluoro-benzene units form dihedral angles of 75.89 (7) and 13.26 (7)°, respectively, with the triazole ring. An intra-molecular C-H⋯S hydrogen-bonding contact generates an S(6) ring motif. In the crystal packing, pairs of N-H⋯S hydrogen bonds link neighbouring mol-ecules into inversion dimers, forming R(2) (2)(8) ring motifs. The crystal structure is further stabilized by C-H⋯π inter-actions.

| S-EPMC2969932 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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