Browse
Submit Data
Databases
API
Help

Dataset Information

33 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of ethyl 8-chloro-4-oxo-1,4-di-hydro-quinoline-3-carboxyl-ate.

ABSTRACT: In the title compound, C12H10ClNO3, the asymmetric unit comprises two independent mol-ecules, and the dihedral angle between the least-square planes of the quinoline ring systems of these mol-ecules is 73.30?(5)°. In the crystal, N-H?O hydrogen bonds between the independent mol-ecules lead to supra-molecular layers parallel to (-1-10); both N-H H atoms are bifurcated.

SUBMITTER: Ishikawa Y

PROVIDER: S-EPMC4571399 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of ethyl 8-chloro-4-oxo-1,4-di-hydro-quinoline-3-carboxyl-ate.

Ishikawa Yoshinobu Y Yoshida Nanako N

Acta crystallographica. Section E, Crystallographic communications 20150715 Pt 8

In the title compound, C12H10ClNO3, the asymmetric unit comprises two independent mol-ecules, and the dihedral angle between the least-square planes of the quinoline ring systems of these mol-ecules is 73.30 (5)°. In the crystal, N-H⋯O hydrogen bonds between the independent mol-ecules lead to supra-molecular layers parallel to (-1-10); both N-H H atoms are bifurcated. ...[more]

PMID: 26396799

Similar Datasets

Ethyl 8-meth-oxy-4-oxo-1,4-di-hydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C13H13NO4, the asymmetric unit contains four independent mol-ecules, each exhibiting an intra-molecular N-H?O hydrogen bond. The ethyl group in one of the four mol-ecules is disordered, with a refined occupancy ratio of 0.295?(16):0.705?(16). A face-to-face stacking inter-action is found between the benzene rings of the quinoline units of two of the mol-ecules [centroid-centroid distance = 3.541?(2)?Å], which are sandwiched by the other two mol-ecules through N-H?O hydrogen bonding. In the crystal, the sandwiched mol-ecules are assembled via stacking inter-actions along the b-axis direction with their translation-symmetry equivalents [centroid-centroid distance = 3.529?(2)?Å], and are further linked through N-H?O hydrogen bonding. The other two mol-ecules are linked via stacking inter-actions with their inversion-symmetry equivalents [centroid-centroid distances = 3.512?(3) and 3.716?(4)?Å] and via N-H?O hydrogen bonding.

| S-EPMC4051033 | biostudies-literature

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

Crystal structure of ethyl 2,4-di-chloro-quinoline-3-carboxyl-ate.

Project description:In the crystal structure of the title compound, C12H9Cl2NO2, the mean planes through the quinoline and carboxyl-ate groups have r.m.s. deviations of 0.006 and 0.021?Å, respectively, and form a dihedral angle of 87.06?(19)°. In the crystal, mol-ecules are linked via very weak C-H?O hydrogen bonds, forming chains, which propagate along the c-axis direction.

| S-EPMC4719891 | biostudies-literature

Ethyl 8-chloro-1-cyclo-propyl-6,7-difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxyl-ate.

Project description:In the mol-ecule of the title compound, C(15)H(12)ClF(2)NO(3), the quinoline ring system is not planar, the dihedral angle between the pyridine and benzene rings being 3.55?(8)°. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into layers parallel to (101).

| S-EPMC3247378 | biostudies-literature

Diethyl 4-oxo-4H-[1,4'-bi-quinoline]-3,3'-di-carboxyl-ate.

Project description:In the title mol-ecule, C24H20N2O5, the quinoline and quinolinone moieties are practically perpendicular to each other, forming a dihedral angle of 89.06?(3)°. In the crystal, each moiety forms coplanar ?-stacked couples with the respective inversion equivalents. The quinolinone moieties overlap with their benzene rings with a centroid-centroid separation of 3.641?(2)?Å, whereas the quinoline moieties overlap with their pyridine rings with a separation of 3.592?(2)?Å. The resulting supra-molecular chains propargate along [101].

| S-EPMC4011309 | 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

Methyl 1-ethyl-7-methyl-4-oxo-1,4-di-hydro-1,8-naphthyridine-3-carboxyl-ate monohydrate.

Project description:In the structure of the title compound, C(13)H(14)N(2)O(3)·H(2)O, all atoms of the organic molecule except the terminal methyl group of the ethyl group attached to the N atom of the pyridinone ring are roughly coplanar, with an r.m.s. deviation of 0.0897?Å. In the crystal, C-H?O contacts link pairs of naphthyridine mol-ecules into head-to-tail dimers. These are joined by strong O-H?O hydrogen bonds from the water molecules into infinite chains along the a axis.

| S-EPMC3295425 | biostudies-literature

Diethyl 7,7'-di-chloro-4-oxo-4H-[1,4'-bi-quinoline]-3,3'-di-carboxyl-ate.

Project description:In the title compound, C24H18Cl2N2O5, the quinoline and quinolinone moieties are nearly perpendicular to each other, forming a dihedral angle of 82.36?(3)°. In the crystal, mol-ecules form a halogen bond between a Cl atom of a quinolinone moiety and the N atom of the quinoline moiety of the inversion equivalent [Cl?N = 3.106?(3)?Å]. The mol-ecules also form two kinds of C-H?O hydrogen-bonded centrosymmetric inversion dimers, making chains along the c-axis direction which are further inter-linked by the halogen bonds into layers parallel to the bc plane.

| S-EPMC4051084 | biostudies-other

Crystal structure of ethyl 4-[4-(di-methyl-amino)-phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

Project description:In the title racemic compound, ethyl 4-(4-di-methyl-amino-phen-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, the common structural features in this type of compound, such as the flat-boat conformation of the 1,4-di-hydro-pyridine (1,4-DHP) ring, the envelope conformation of the fused cyclo-hexa-none, and the substituted phenyl ring at the pseudo-axial position and orthogonal to the 1,4-DHP ring, are present. In the crystal, mol-ecules are linked via N-H?O and C-H?O hydrogen bonds, forming layers parallel to the (10) plane.

| S-EPMC6176430 | biostudies-literature

Ethyl 7-chloro-1-cyclo-propyl-6-fluoro-8-nitro-4-oxo-1,4-dihydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C(15)H(12)ClFN(2)O(5), mol-ecules are packed in the crystal lattice in a parallel fashion sustained by various C-H⋯O [C⋯O = 3.065 (5)-3.537 (5) Å] and C-H⋯Cl [3.431 (5)-3.735 (4) Å] inter-actions.

| S-EPMC3414979 | 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