Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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].

SUBMITTER: Ishikawa Y

PROVIDER: S-EPMC4011309 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Ishikawa Yoshinobu Y Yoshida Nanako N

Acta crystallographica. Section E, Structure reports online 20140405 Pt 5

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 π-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-molecul ...[more]

PMID: 24860337

Similar Datasets

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

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

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

Project description: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.

| S-EPMC4571399 | 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

Diethyl 4-(biphenyl-4-yl)-2,6-dimethyl-1,4-di-hydro-pyridine-3,5-di-carboxyl-ate.

Project description:The title compound, C25H27NO4, has a flattened di-hydro-pyridine ring. The benzene and phenyl rings are synclinal to one another, forming a dihedral angle of 49.82?(8)°; the axis of the biphenyl rings makes an 81.05?(9)° angle to the plane of the di-hydro-pyridine ring. In the crystal, N-H?O hydrogen bonds link the mol-ecules into chain motifs running along the a-axis direction. The chains are cross-linked by C-H?O inter-actions, forming sheet motifs running slightly off the (110) plane, together with an intermolecular interaction between head-to tail biphenyl groups, thus making the whole crystal packing a three-dimensional network. Intra-molecular C-H?O hydrogen bonds are also observed.

| S-EPMC4120632 | biostudies-literature

Diethyl 4-(2-meth-oxy-phen-yl)-2,6-di-methyl-1,4-di-hydro-pyridine-3,5-di-carboxyl-ate.

Project description:In the title compound, C20H25NO5, the di-hydro-pyridine ring adopts a flattened boat conformation. The meth-oxy-phenyl ring is almost perpendicular to the mean plane of the pyridine ring [dihedral angle = 88.42?(3)°]. The two carbonyl units adopt a synperiplanar conformation with respect to the double bonds in the di-hydro-pyridine ring. In the crystal, mol-ecules are connected by N-H?O hydrogen bonds into R 4 (4)(24) tetra-meric rings. A region of disordered electron density, located at the center of four adjacent mol-ecules, was treated with the SQUEEZE routine in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155]. It is probably the result of traces of the solvent of crystallization and was not taken into account during the structure refinement.

| S-EPMC3648309 | biostudies-literature

Methyl 4-methyl-2-oxo-1,2,5,6-tetra-hydro-4H-pyrrolo[3,2,1-ij]quinoline-6-carboxyl-ate.

Project description:In the title mol-ecule, C(14)H(15)NO(3), the six-membered heterocyclic ring exhibits an envelope conformation. In the crystal, C-H?? inter-actions link the mol-ecules into centrosymmetric dimers, and weak inter-molecular C-H?O hydrogen bonds link these dimers into columns propagated along [100].

| S-EPMC2977288 | 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

Diaqua-bis-(2,2'-bi-1H-imidazole)-man-ganese(II) benzene-1,4-di-carboxyl-ate.

Project description:The asymmetric unit of the title compound, [Mn(C(6)H(6)N(4))(2)(H(2)O)(2)](C(8)H(4)O(4)), contains one-half each of the centrosymmetric cation and anion. The Mn(II) atom is coordinated by four N atoms [Mn-N = 2.2168?(14) and 2.2407?(14)?Å] from two 2,2'-biimidazole ligands and two water mol-ecules [Mn-O = 2.2521?(14)?Å] in a distorted octa-hedral geometry. Inter-molecular N-H?O and O-H?O hydrogen bonds consol-idate the crystal packing, which also exhibits ?-? inter-actions between five-membered rings, with a centroid-centroid distance of 3.409?(2)?Å.

| S-EPMC3379148 | biostudies-literature

Dimethyl 3,3'-di-meth-oxy-biphenyl-4,4'-di-carboxyl-ate.

Project description:In the title compound, C18H18O6, the biphenyl moiety is twisted with a dihedral angle of 29.11 (10)°. The carbometh-oxy groups form C-C-C-O torsion angles of -18.3 (3) and -27.7 (3)° with the attached rings, as a result of steric hindrances from the nearby meth-oxy groups. In the absence of stacking inter-actions and with no H⋯O contacts shorter than 2.7 Å, the packing is dominated by weaker van der Waals inter-actions.

| S-EPMC3998533 | 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