Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-(4-hydr-oxy-1-methyl-2-oxo-1,2-dihydro-quinolin-3-yl)acetate.

ABSTRACT: In the title compound, C(14)H(15)NO(4), the bicyclic fragment and the ester group form a dihedral angle of 86.7?(2)°. Inter-molecular O-H?O and C-H?O hydrogen bonding connects mol-ecules into a helix along the crystallographic b axis.

SUBMITTER: Ukrainets IV

PROVIDER: S-EPMC2977667 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 2-(4-hydr-oxy-1-methyl-2-oxo-1,2-dihydro-quinolin-3-yl)acetate.

Ukrainets Igor V IV Shishkina Svetlana V SV Shishkin Oleg V OV Davidenko Alexandra A AA Tkach Andrei A AA

Acta crystallographica. Section E, Structure reports online 20090408 Pt 5

In the title compound, C(14)H(15)NO(4), the bicyclic fragment and the ester group form a dihedral angle of 86.7 (2)°. Inter-molecular O-H⋯O and C-H⋯O hydrogen bonding connects mol-ecules into a helix along the crystallographic b axis. ...[more]

PMID: 21584010

Similar Datasets

Methyl 2-(4-hy-droxy-1-methyl-2-oxo-1,2-dihydro-quinolin-3-yl)acetate.

Project description:In the title compound, C(13)H(13)NO(4), the bicyclic quinolone fragment and the ester group are approximately orthogonal, making a dihedral angle of 83.3?(2)° and an intramolecular C-H?O interaction occurs. In the crystal, inter-molecular O-H?O hydrogen bonding generates a zigzag chain along the c axis.

| S-EPMC3011763 | biostudies-literature

Ethyl 2-(quinolin-8-yl-oxy)acetate monohydrate.

Project description:In the title compound, C13H13NO3·H2O, the dihedral angle between the ethyl ester group [C-C-O-C(=O); maximum deviation = 0.003?(2)?Å] and the quinoline ring system is 7.94?(12)°. The water solvent mol-ecule is linked to the title mol-ecule via O-H?O and O-H?N hydrogen bonds. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming chains propagating along [100].

| S-EPMC3629657 | biostudies-literature

4-Hydr-oxy-1-oxo-1,2-dihydro-phthalazine-6,7-dicarboxylic acid dihydrate.

Project description:In the crystal structure of the title compound, C(10)H(6)N(2)O(6)·2H(2)O, the OH and NH groups each serve as a hydrogen-bond donor to one acceptor site whereas the water mol-ecules each serve as a hydrogen-bond donor to two acceptor sites. The hydrogen-bonding scheme gives rise to a three-dimensional network.

| S-EPMC2961645 | biostudies-literature

Ethyl 2-(3-acetyl-6-methyl-2-oxo-2H-pyran-4-yl-oxy)acetate.

Project description:The title compound, C(12)H(14)O(6), features a roughly planar mol-ecule (r.m.s. deviation for all non-H atoms = 0.287?Å). In the crystal, the mol-ecules are held together by C-H?O hydrogen bonds.

| S-EPMC2979740 | biostudies-literature

Methyl 3-hydr-oxy-4-oxo-3,4-dihydro-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide monohydrate.

Project description:In the mol-ecule of the title compound, C(10)H(9)NO(6)S·H(2)O, the benzothia-zine ring adopts an envelope conformation. An intra-molecular N-H?O hydrogen bond results in the formation of a nonplanar five-membered ring which has a twisted conformation. In the crystal structure, inter-molecular N-H?O, O-H?O and C-H?O hydrogen bonds link the mol-ecules to form a three-dimensional network. There is a ?-? contact between the benzene rings [centroid-centroid distance = 3.972?(2)?Å].

| S-EPMC2959447 | biostudies-literature

Methyl 2-[(4-chloro-2-meth-oxy-5-oxo-2,5-dihydro-furan-3-yl)amino]-acetate.

Project description:The title compound, C(8)H(10)ClNO(5), was obtained via a tandem Michael addition-elimination reaction of 3,4-dichloro-5-meth-oxy-furan-2(5H)-one and glycine methyl ester in the presence of triethyl-amine. The mol-ecular structure contains an approximately planar [maximum atomic deviation = 0.010?(2)?Å] five-membered furan-one ring. The crystal packing is stabilized by inter-molecular N-H?O and weak C-H?O hydrogen bonding.

| S-EPMC3007059 | biostudies-literature

4-Hydr-oxy-6-[(4-hydr-oxy-1-oxo-1,2-dihydro-phthalazin-6-yl)carbon-yl]phthalazin-1(2H)-one.

Project description:In the crystal structure of the title compound, C(17)H(10)N(4)O(5), the mol-ecules lie on twofold axes (through the ketone bridge C and O atoms). The dihedral angle between the two phthalazine rings is 52.25?(1)°. In the crystal, inter-molecular N-H?O and O-H?O inter-actions link the mol-ecules.

| S-EPMC2971903 | biostudies-other

Ethyl 2-[(2-oxo-2H-chromen-7-yl)-oxy]acetate.

Project description:In the title compound, C13H12O5, the mean plane of the 2H-chromene ring system (r.m.s deviation = 0.026?Å) forms a dihedral angle of 81.71?(6)° with the mean plane of ethyl 2-hy-droxy-acetate moiety (r.m.s deviation = 0.034?Å). In the crystal, C-H?O hydrogen bonds result in the formation of zigzag layers parallel to the bc plane.

| S-EPMC3629532 | biostudies-literature

Methyl 2-{[2,8-bis-(trifluoro-meth-yl)quinolin-4-yl]-oxy}acetate.

Project description:In the crystal structure of the title compound, C(14)H(9)F(6)NO(3), mol-ecules are connected by inter-molecular C-H⋯O hydrogen bonds. The best planes through the benzene and pyridyl rings make a dihedral angle of 1.59 (12)°.

| S-EPMC3051653 | biostudies-literature

Crystal structure, Hirshfeld surface analysis and DFT studies of ethyl 2-{4-[(2-eth-oxy-2-oxoeth-yl)(phen-yl)carbamo-yl]-2-oxo-1,2-di-hydro-quinolin-1-yl}acetate.

Project description:The title com-pound, C24H24N2O6, consists of ethyl 2-(1,2,3,4-tetra-hydro-2-oxo-quinolin-1-yl)acetate and 4-[(2-eth-oxy-2-oxoeth-yl)(phen-yl)carbomoyl] units, where the oxo-quinoline unit is almost planar and the acetate substituent is nearly perpendicular to its mean plane. In the crystal, C-HOxqn?OEthx and C-HPh-yl?OCarbx (Oxqn = oxoquinolin, Ethx = eth-oxy, Phyl = phenyl and Carbx = carboxyl-ate) weak hydrogen bonds link the mol-ecules into a three-dimensional network sturucture. A ?-? inter-action between the constituent rings of the oxo-quinoline unit, with a centroid-centroid distance of 3.675?(1)?Å may further stabilize the structure. Both terminal ethyl groups are disordered over two sets of sites. The ratios of the refined occupanies are 0.821?(8):0.179?(8) and 0.651?(18):0.349?(18). The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?H (53.9%), H?O/O?H (28.5%) and H?C/C?H (11.8%) inter-actions. Weak inter-molecular hydrogen-bond inter-actions and van der Waals inter-actions are the dominant inter-actions in the crystal packing. Density functional theory (DFT) geometric optimized structures at the B3LYP/6-311G(d,p) level are com-pared with the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO mol-ecular orbital behaviour was elucidated to determine the energy gap.

| S-EPMC6829727 | 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