Browse
Submit Data
Databases
API
Help

Dataset Information

40 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4,4'-(1,2,4,5-Tetra-zine-3,6-di-yl)dibenzo-nitrile.

ABSTRACT: Mol-ecules of the title compound, C(16)H(8)N(6), lie on crystallographic inversion centres. A dihedral angle of 16.1 (1)° is formed between the central tetra-zine ring and the plane of each cyano-phenyl group. The mol-ecules form stacks along [100] with a perpendicular inter-planar separation of 3.25 (1) Å. C-H⋯N inter-actions are formed between mol-ecules in neighbouring stacks.

SUBMITTER: Dutkiewicz G

PROVIDER: S-EPMC2968976 | biostudies-literature | 2009 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4,4'-(1,2,4,5-Tetra-zine-3,6-di-yl)dibenzo-nitrile.

Dutkiewicz Grzegorz G Borowiak Teresa T Spychała Jarosław J

Acta crystallographica. Section E, Structure reports online 20090325 Pt 4

Mol-ecules of the title compound, C(16)H(8)N(6), lie on crystallographic inversion centres. A dihedral angle of 16.1 (1)° is formed between the central tetra-zine ring and the plane of each cyano-phenyl group. The mol-ecules form stacks along [100] with a perpendicular inter-planar separation of 3.25 (1) Å. C-H⋯N inter-actions are formed between mol-ecules in neighbouring stacks. ...[more]

PMID: 21582544

Similar Datasets

(3,6-Dimethyl-1,2,4,5-tetra-zine-1,4-di-yl)bis-[(morpholin-4-yl)methanone].

Project description:In the title mol-ecule, C(14)H(22)N(6)O(4), the amide-substituted N atoms of the tetra-zine ring deviate from the approximate plane of the four other atoms in the ring by 0.160 (2) and 0.243 (2) Å, forming a slight boat conformation. The morpholine rings are in chair conformations.

| S-EPMC3295465 | biostudies-literature

3,6-Di-4-pyridyl-1,4-dihydro-1,2,4,5-tetra-zine.

Project description:The mol-ecule of the title compound, C(12)H(10)N(6), which is V-shaped due to the boat conformation of the dihydro-tetra-zine ring, has crystallographic C(2) symmetry. The dihedral angle between the planes of the two pyridine rings is 31.57 (3)°. Mol-ecules are linked by weak N-H⋯N and C-H⋯N hydrogen bonds, forming a two-dimensional polymeric structure.

| S-EPMC2961757 | biostudies-literature

3,6-Bis(4-chloro-phen-yl)-N,N-bis-(1-phenyl-eth-yl)-1,2,4,5-tetra-zine-1,4-di-carboxamide.

Project description:In the title mol-ecule, C(32)H(28)Cl(2)N(6)O(2), the amide-substituted N atoms of the tetra-zine ring deviate from the approximate plane of the four other atoms in the ring by 0.468?(3) and 0.484?(3)?Å, forming a boat conformation. The dihedral angle between the two phenyl rings is 67.0?(1)° and that between the two chloro-substituted benzene rings is 73.8?(1)°. Two intra-molecular N-H?N hydrogen bonds are observed.

| S-EPMC3297322 | biostudies-literature

3,6-Dimethyl-N,N-bis-(pyridin-2-yl)-1,2,4,5-tetra-zine-1,4-dicarboxamide.

Project description:In the title mol-ecule, C(16)H(16)N(8)O(2), four atoms of the tetra-zine ring are coplanar, with the largest deviation from the plane being 0.0236 (12) Å; the other two atoms of the tetra-zine ring deviate on the same side from this plane by 0.320 (4) and 0.335 (4) Å. Therefore, the central tetra-zine ring exhibits a boat conformation. The dihedral angles between the mean plane of the four coplanar atoms of the tetrazine ring and the two pyridine rings are 26.22 (10) and 6.97 (5)°. The two pyridine rings form a dihedral angle of 31.27 (8)°. In the molecule, there are a number of short C-H⋯O interactions. In the crystal, molecules are linked via a C-H⋯O interaction to form zigzag chains propagating along the [010] direction.

| S-EPMC3295480 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 3,6-bis-(pyrimidin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine dihydrate.

Project description:In the title compound, C10H8N8·2H2O or H2bmtz·2H2O [bmtz = 3,6-bis-(2'-pyrimid-yl)-1,2,4,5-tetra-zine], the asymmetric unit consists of one-half mol-ecule of H2bmtz and one water mol-ecule, the whole H2bmtz mol-ecule being generated by a crystallographic twofold rotation axis passing through the middle point of the 1,4-di-hydro-1,2,4,5-tetra-zine moiety. In the crystal, N-H⋯O, N-H⋯N, O-H⋯O hydrogen bonds and aromatic π-π stacking inter-actions link the components into a three-dimensional supra-molecular network. Hirshfeld surface analysis was used to further investigate the inter-molecular inter-actions in the crystal structure.

| S-EPMC7133042 | biostudies-literature

1-Benzoyl-3,6-diphenyl-1,4-dihydro-1,2,4,5-tetra-zine.

Project description:In the title compound, C(21)H(16)N(4)O, the central tetra-zine ring adopts an unsymmetrical boat conformation with the two N atoms as the bow and stern. The crystal packing is stabilized by inter-molecular N-H-O hydrogen bonds.

| S-EPMC2983408 | biostudies-literature

Crystal structure of 3,6-bis-(pyridin-2-yl)-1,4-di-hydro-1,2,4,5-tetra-zine.

Project description:The structure of the title compound, C12H10N6, at 100?K has monoclinic (P21/n) symmetry. Crystals were obtained as a yellow solid by reduction of 3,6-bis-(pyridin-2-yl)-1,2,4,5-tetra-zine. The structure displays inter-molecular hydrogen bonding of the N-H?N type, ordering mol-ecules into infinite ribbons extending along the [100] direction.

| S-EPMC6323887 | biostudies-other

N,N'-Bis(2,6-diisopropyl-phen-yl)-3,6-di-methyl-1,2,4,5-tetra-zine-1,4-dicarboxamide.

Project description:In the title mol-ecule, C(30)H(42)N(6)O(2), the amide-substituted N atoms of the tetra-zine ring deviate from the approximate plane of the four other atoms in the ring by 0.457?(3) and 0.463?(3)?Å, forming a boat conformation. The two benzene rings form a dihedral angle of 47.69?(9)°. Intra-molecular N-H?N and weak C-H?O hydrogen bonds are observed.

| S-EPMC3379227 | biostudies-other

N(1),N(4),3,6-Tetra-methyl-1,2,4,5-tetra-zine-1,4-dicarboxamide.

Project description:The asymmetric unit of the title compound, C(8)H(14)N(6)O(2), contains two independent mol-ecules. In one mol-ecule, the amide-substituted N atoms of the tetra-zine ring deviate from the plane [maximum deviation = 0.028?(1)?Å] through the four other atoms in the ring by 0.350?(2) and 0.344?(2)?Å, forming a boat conformation, and the mean planes of the two carboxamide groups form dihedral angles of 10.46?(13) and 20.41?(12)° with the four approximtely planar atoms in the tetra-zine ring. In the other mol-ecule, the amide-substituted N atoms of the tetra-zine ring deviate from the plane [maximum deviation = 0.033?(1)?Å] through the four other atoms in the ring by 0.324?(2) and 0.307?(2)?Å, forming a boat conformation, and the mean planes of the two carboxamide groups form dihedral angles of 14.66?(11) and 17.08?(10)° with the four approximately planar atoms of the tetra-zine ring. In the crystal, N-H?O hydrogen bonds connect mol-ecules to form a two-dimensional network parallel to (1-1-1). Intra-molecular N-H?N hydrogen bonds are observed.

| S-EPMC3379411 | biostudies-literature

Crystal structure of 3,6-bis-(2-chloro-phen-yl)-1,2,4,5-tetra-zine: the acaricide clofentezine.

Project description:The whole molecule of the title compound, C14H8Cl2N4, is generated by inversion symmetry. The dihedral angle between the 2-chloro-phenyl ring and the tetra-zine ring is 47.65?(5)°. In the crystal, mol-ecules are linked by slipped parallel ?-? inter-actions [centroid-centroid distance = 3.8199?(5), normal distance = 3.3127?(8), slippage 1.902?Å] forming columns along the a-axis direction.

| S-EPMC4257200 | 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