Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 6-oxo-4-phenyl-2-[(Z)-2-(pyridin-2-yl)ethen-yl]-1,4,5,6-tetra-hydro-pyridine-3-carboxyl-ate.

ABSTRACT: In the title mol-ecule, C20H18N2O3, an intra-molecular N-H?O hydrogen bond leads to a cis conformation of the pyridinyl-vinyl fragment. The phenyl and pyridine rings are inclined to one another by 77.3?(1) °. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds, forming inversion dimers. The dimers are linked by C-H?O hydrogen bonds and C-H?? inter-actions, forming a three-dimensional structure.

SUBMITTER: Smits R

PROVIDER: S-EPMC3589061 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 6-oxo-4-phenyl-2-[(Z)-2-(pyridin-2-yl)ethen-yl]-1,4,5,6-tetra-hydro-pyridine-3-carboxyl-ate.

Smits Rufus R Belyakov Sergey S Vigante Brigita B Duburs Gunars G

Acta crystallographica. Section E, Structure reports online 20121130 Pt 12

In the title mol-ecule, C20H18N2O3, an intra-molecular N-H⋯O hydrogen bond leads to a cis conformation of the pyridinyl-vinyl fragment. The phenyl and pyridine rings are inclined to one another by 77.3 (1) °. In the crystal, mol-ecules are linked via pairs of C-H⋯O hydrogen bonds, forming inversion dimers. The dimers are linked by C-H⋯O hydrogen bonds and C-H⋯π inter-actions, forming a three-dimensional structure. ...[more]

PMID: 23476297

Similar Datasets

Ethyl 4-oxo-1,4-di-hydro-pyridine-3-carboxyl-ate.

Project description:The title compound, C8H9NO3, likely generated through hydrolysis and esterification of 3'-carb-oxy-3-methyl-(1,4'-bipyridin)-1-ium chloride by ethanol, which contained water, has a nearly planar conformation. The crystal structure is sustained by one-dimensional chains along the a-axis direction based on bifurcated N-H⋯(O,O) hydrogen bonds between the NH group of the 4-oxo-1,4-di-hydro-pyridine ring and the two carbonyl O atoms.

| S-EPMC9462353 | biostudies-literature

3-(4-Chloro-phenyl-diazen-yl)-1-methyl-1,4,5,6-tetra-hydro-pyridine.

Project description:The title compound, C(12)H(14)ClN(3), represents the planar azoenamine tautomer. The benzene ring forms a dihedral angle of 2.5 (1)° with the azoenamine group. Electron delocalization is indicated by the values of the bond lengths in the chain. The tetra-hydro-pyridine ring adopts a half-chair conformation and the dihedral angle between the least-squares plane defined by the five coplanar C atoms and the azoenamine unit is 2.0 (1)°, while the envelope-flap C atom lies out of this plane by 0.579 (2) Å. The mol-ecular packing is governed by van der Waals inter-actions through the stacking of adjacent mol-ecules, resulting in a two-dimensional sheet structure.

| S-EPMC2961736 | biostudies-literature

Ethyl 4-oxo-2,3,4,9-tetra-hydro-1H-carbazole-3-carboxyl-ate.

Project description:In the title compound, C(15)H(15)NO(3), the carbazole skeleton includes an eth-oxy-carbonyl group at the 3-position. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 0.89?(4)°. The cyclo-hexenone ring has an envelope conformation. In the crystal, inter-molecular N-H?O and C-H?O hydrogen bonds link the mol-ecules into a three dimensional network. A weak C-H?? inter-action is also observed.

| S-EPMC3120486 | biostudies-literature

Ethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(12)H(14)N(2)O(4), contains two independent mol-ecules. In one independent mol-ecule, the furanyl fragment is rotationally disordered between two orientations in a 0.625?(6):0.375?(6) ratio. In the crystal, inter-molecular pyrimidine-pyrimidinone N-H?O hydrogen bonds link the mol-ecules into centrosymmetric tetra-mers, which are further associated into ribbons extending in [010] via weak inter-molecular pyrimidine-carboxyl N-H?O hydrogen bonds.

| S-EPMC3009344 | biostudies-literature

Ethyl 1,6-dimethyl-2-oxo-4-(quinolin-4-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(18)H(19)N(3)O(3), the tetra-hydro-pyrimidone ring adopts a distorted boat conformation. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers, which are further linked via inter-molecular C-H⋯π inter-actions. In addition, an intra-molecular C-H⋯O hydrogen bond occurs.

| S-EPMC3006892 | biostudies-literature

Ethyl 4-(3-bromo-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(14)H(15)BrN(2)O(3), the dihydro-pyrimidin-one ring adopts a boat conformation. In the crystal, adjacent mol-ecules are linked through N-H?O hydrogen bonds forming an R(2) (2)(8) ring motif and generating a zigzag chain extending in [010].

| S-EPMC3011541 | biostudies-literature

Ethyl 4-(2,4-difluoro-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(14)H(14)F(2)N(2)O(3), the dihydro-pyrimidin-one ring adopts a flattened boat conformation. The difluoro-phenyl group is disordered over two orientations with occupancies of 0.544 (3) and 0.456 (3). The methoxy-carbonyl group is disordered over two positions with occupancies of 0.580 (8) and 0.420 (8). In the crystal, mol-ecules are linked into centrosymmetric dimers by paired N-H⋯O hydrogen bonds and the dimers are linked into a ribbon-like structure along [100] by further N-H⋯O hydrogen bonds.

| S-EPMC2969791 | biostudies-literature

Ethyl 4-(4-chloro-phen-yl)-2-methyl-5-oxo-5,6,7,8-tetra-hydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C19H18ClNO3, the non-aromatic part of the fused ring system adopts an envelope conformation with the central methyl-ene C atom as the flap. The dihedral angle between the pyridine and benzene rings is 56.98 (3)°. In the crystal, mol-ecules are linked into double layers parallel to (100) by a network of weak C-H⋯O inter-actions.

| S-EPMC3770395 | biostudies-literature

Ethyl 4-hydr-oxy-1-(2-morpholinopro-pano-yl)-2,6-diphenyl-1,2,5,6-tetra-hydro-pyridin-3-carboxyl-ate.

Project description:In the title compound, C(27)H(32)N(2)O(5), the morpholine ring adopts a chair conformation with two C atoms deviating by -0.656 (4) and 0.679 (3) Å from the least-squares plane defined by the rest of atoms in the ring. The tetra-hydro-pyridine ring adopts a half-chair conformation. The mol-ecular structure is stabilized by a strong intra-molecular O-H⋯O inter-action, generating an S(6) motif. The crystal packing is stabilized by inter-molecular C-H⋯O inter-actions, generating a C(7) chain along the a axis, and R(2) (2)(20) and R(4) (4)(20) graph-set motifs.

| S-EPMC2971963 | biostudies-literature

Ethyl 4-[3,5-bis-(trifluoro-meth-yl)phen-yl]-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(16)H(14)F(6)N(2)O(3), the dihydro-pyrimid-in-one ring adopts an envelope conformation. In the crystal, mol-ecules are linked by N-H?O and C-H?O hydrogen bonds into a ribbon-like structure along the b axis. In the ribbon, a pair of bifurcated acceptor N-H?O and C-H?O bonds generate an R(2) (1)(6) ring motif. Adjacent ribbons are linked via C-H?F hydrogen bonds.

| S-EPMC2969686 | 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