Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-[(2-hy-droxy-benzyl-idene)amino]-6-methyl-4,5,6,7-tetra-hydro-thieno[2,3-c]pyridine-3-carboxyl-ate.

ABSTRACT: The title compound, C18H20N2O3S, exists as the phenol-imine form in the crystal and there are bifurcated intra-molecular O-H?(N/O) hydrogen bonds present. The conformation about the C=N bond is anti (1E); the C=N imine bond length is 1.287?(4)?Å and the C=N-C angle is 122.5?(3)°. In the tetrahydrothienopyridine moiety, the six-membered ring has a flattened-boat conformation. In the crystal, mol-ecules are stacked nearly parallel to (110) and a weak C-H?? inter-action is observed. The carbonyl O atom is disordered over two positions and was refined with a fixed occupancy ratio of 0.7:0.3.

SUBMITTER: Colak N

PROVIDER: S-EPMC3770388 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 2-[(2-hy-droxy-benzyl-idene)amino]-6-methyl-4,5,6,7-tetra-hydro-thieno[2,3-c]pyridine-3-carboxyl-ate.

Colak Naki N Köse Dursun Ali DA Marım Nazmiye N Celik Omer O Hökelek Tuncer T

Acta crystallographica. Section E, Structure reports online 20130619 Pt 7

The title compound, C18H20N2O3S, exists as the phenol-imine form in the crystal and there are bifurcated intra-molecular O-H⋯(N/O) hydrogen bonds present. The conformation about the C=N bond is anti (1E); the C=N imine bond length is 1.287 (4) Å and the C=N-C angle is 122.5 (3)°. In the tetrahydrothienopyridine moiety, the six-membered ring has a flattened-boat conformation. In the crystal, mol-ecules are stacked nearly parallel to (110) and a weak C-H⋯π inter-action is observed. The carbonyl O ...[more]

PMID: 24046673

Similar Datasets

Ethyl 2-amino-6-benzyl-4,5,6,7-tetra-hydro-thieno[2,3-c]pyridine-3-carboxyl-ate.

Project description:In the title compound, C(17)H(20)N(2)O(2)S, the tetra-hydro-pyridine ring adopts an envelope conformation with the N atom at the flap position; the phenyl ring makes a dihedral angle of 81.06?(10)° with the thio-phene ring. The amino group links with the carbonyl O atom via intra-molecular N-H?O hydrogen bonding, forming a six-membered ring. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into infinite chains running along the b axis.

| S-EPMC3050265 | biostudies-literature

6-Benzyl-2-[(triphenyl-?-phosphanyl-idene)amino]-4,5,6,7-tetra-hydro-thieno[2,3-c]pyridine-3-carbonitrile.

Project description:In the title compound, C(33)H(28)N(3)PS, the P atom has a distorted tetra-hedral PNC(3) environment, formed by the N atom and three aryl rings. No inter-molecular hydrogen-bonding inter-actions or ?-? stacking inter-actions are present in the crystal structure.

| S-EPMC3201343 | biostudies-literature

Crystal structure of 4-amino-5-fluoro-2-oxo-2,3-di-hydro-pyrimidin-1-ium 3-hy-droxy-pyridine-2-carboxyl-ate.

Project description:The asymmetric unit of the title salt, C4H5FN3O(+)·C6H4NO3 (-), contains one 4-amino-5-fluoro-2-oxo-2,3-di-hydro-pyrimidin-1-ium (5-fluoro-cytosinium, 5FC) cation and a 3-hy-droxy-picolinate (3HAP) anion. The 4-amino-5-fluoro-2-oxo-2,3-di-hydro-pyrimidine mol-ecule is protonated at one of the pyrimidine N atoms. The typical intra-molecular N-H⋯F and O-H⋯O S(5) and S(6) hydrogen-bond ring motifs are observed in the cations and anions. The protonated N atom and 2-amine group of the 5FC cation inter-act with the 3HPA anion through a pair of nearly parallel N-H⋯O hydrogen bonds, forming a robust R 2 (2)(8) ring motif. The ions are further linked by N-H⋯N, O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds, generating R 2 (2)(7), R 3 (3)(12) and R 6 (5)(18) ring motifs, respectively, leading to supra-molecular wave-like sheets parallel to (010). The crystal structure is further stabilized by C-H⋯π inter-actions, generating a three-dimensional architecture.

| S-EPMC4257234 | biostudies-literature

Ethyl 3-(4-methyl-benzene-sulfonamido)thieno[2,3-b]pyridine-2-carboxyl-ate.

Project description:The thieno[2,3-b]pyridine ring system of the title compound, C(17)H(16)N(2)O(4)S(2), is essentially planar, the amino and carbonyl groups being nearly coplanar with the heterocyclic ring system. There are two N-H?O hydrogen-bonding inter-actions involving the same N-H donor set and two different acceptors, one in an intra-molecular bond helping to fix the mol-ecular geometry and the other defining a dimeric structure around the symmetry centre at (0, , ).

| S-EPMC2968187 | biostudies-literature

Ethyl 2-(pyridine-4-carboxamido)-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carboxyl-ate.

Project description:In the title compound, C(17)H(18)N(2)O(3)S, the dihedral angles between the thio-phene ring and the ethyl ester group and the pyridine-4-carboxamide unit are 7.1?(2) and 9.47?(11)°, respectively. An intra-molecular N-H?O hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds between the tetra-hydro-1-benzothio-phene and the pyridine-4-carboxamide residues generate R(2) (2)(16) loops. There exists positional disorder in three methelene groups of the cyclo-hexane ring and the terminal C atom of the ethyl ester side chain in a 0.691?(14):0.309?(14) occupancy ratio.

| S-EPMC3393309 | biostudies-literature

2-Amino-5-methyl-pyridinium 3-hy-droxy-pyridine-2-carboxyl-ate.

Project description:In the 3-hy-droxy-picolinate anion of the title salt, C6H9N2 (+)·C6H4NO3 (-), an intra-molecular O-H?O hydrogen bond with an S(6) graph-set motif is formed, so that the anion is essentially planar, with a dihedral angle of 9.55?(9)° between the pyridine ring and the carboxyl-ate group. In the crystal, the cations and anions are linked via N-H?O hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R 2 (2)(8) and R 4 (2)(8) ring motifs. The crystal structure also features N-H?N and weak C-H?? inter-actions.

| S-EPMC3770389 | biostudies-literature

Ethyl 4-hy-droxy-2,6-diphenyl-1-(2-thio-morpholino-acet-yl)-1,2,5,6-tetra-hydro-pyridine-3-carboxyl-ate.

Project description:In the title compound, C(26)H(30)N(2)O(4)S, the thio-morpholine ring adopts a chair conformation whereas the tetra-hydro-pyridine ring is in a half-chair conformation. The dihedral angle between the two phenyl rings is 33.3?(2)°. A strong intra-molecular O-H?O hydrogen bond generates an S(6) motif. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds, generating a ribbon-like structure propagating along the a axis.

| S-EPMC3007352 | biostudies-literature

Benzyl 5-hy-droxy-4-oxapenta-cyclo-[5.4.1.0.0.0]dodecane-3-carboxyl-ate.

Project description:The title compound, C(19)H(18)O(4), exhibits a long C-C bond [1.575?(2)?Å] in the cage structure. In the crystal, pairs of O-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers. C-H?O inter-actions also occur.

| S-EPMC3100052 | biostudies-literature

Methyl 2-(2-hydroxy-benzyl-ideneamino)-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carboxyl-ate.

Project description:In the title compound, C(17)H(17)NO(3)S, the cyclohexene ring is essentially planar, with a maximum deviation of 0.006?(1)?Å. The cyclo-hexene ring adopts a half-chair conformation. The dihedral angle between the thio-phene and benzene rings is 29.7?(1)°. The mol-ecular structure exhibits intra-molecular O-H?O, O-H?N and C-H?S hydrogen bonds, which generate one S(5) and two S(6) motifs. There is also a C-H?? inter-action between the cyclo-hexene ring system and the ?-system of the benzene ring.

| S-EPMC2961328 | biostudies-literature

Ethyl 4-hy-droxy-2,6-diphenyl-1-[2-(piperidin-1-yl)acet-yl]-1,2,5,6-tetra-hydro-pyridine-3-carboxyl-ate.

Project description:In the title compound, C(27)H(32)N(2)O(4), the piperidine and tetra-hydro-pyridine rings adopt chair and half-chair conformations, respectively. The dihedral angle between the two phenyl rings is 32.9?(1)°. The mol-ecular structure is stabilized by a strong intra-molecular O-H?O hydrogen bond, generating an S(6) motif. In the crystal, inter-molecular C-H?O inter-actions form a ribbon-like structure along the a axis.

| S-EPMC3007457 | 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