Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 2-oxo-2H-chromene-3-carboxyl-ate.

ABSTRACT: The title compound, C(11)H(8)O(4), features an almost planar mol-ecule (r.m.s. deviation = 0.033?Å for all non-H atoms). In the crystal, the mol-ecules are linked via C-H?O hydrogen bonds, forming two-dimensional networks lying parallel to (1-21).

SUBMITTER: Saeed A

PROVIDER: S-EPMC3470378 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 2-oxo-2H-chromene-3-carboxyl-ate.

Saeed Aamer A Ibrar Aalia A Arshad Muhammad M Bolte Michael M

Acta crystallographica. Section E, Structure reports online 20120926 Pt 10

The title compound, C(11)H(8)O(4), features an almost planar mol-ecule (r.m.s. deviation = 0.033 Å for all non-H atoms). In the crystal, the mol-ecules are linked via C-H⋯O hydrogen bonds, forming two-dimensional networks lying parallel to (1-21). ...[more]

PMID: 23125791

Similar Datasets

Menthyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C(20)H(24)O(4), was synthesized from the reaction of 2-oxo-2H-chromene-3-acyl chloride and menthol. The mean plane of the ester group and that of the four essentially planar (maximum deviation 0.0112?Å) C atoms of the chair-form cyclo-hexyl ring form dihedral angles of 43.8?(3) ° and 81.8?(1)°, respectively, with the mean plane of the coumarin ring system. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds connect the mol-ecules into a two-dimensional network.

| S-EPMC2970470 | biostudies-literature

Cinnamyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C(19)H(14)O(4), was prepared by the reaction of 2-oxo-2H-chromene-3-acyl chloride with cinnamic alcohol. The whole mol-ecule is not planar, the dihedral angle between the planes of coumarin and benzene rings being 13.94?(4)°, but the plane of the coumarin ring and that of the ester group are almost coplanar, making a dihedral angle of 2.9?(1)°. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds link two mol-ecules into dimers, and ?-? stacking inter-actions between inversion-related rings of the coumarin groups [centroid-centroid distance 3.8380?(15)?Å with a slippage of 1.535?Å], which connect the dimers into columns extending along [010].

| S-EPMC2972065 | biostudies-literature

4-(Dec-yloxy)phenyl 2-oxo-7-trifluoro-methyl-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C27H29F3O5, is a liquid crystal (LC) and exhibits enanti-otropic SmA phase transitions. In the crystal, the dihedral angle between the 2H-chromene ring system and the benzene ring is 62.97 (2)°. The three F atoms of the -CF3 group are disordered over two sets of sites with occupancy factors 0.71 (4):0.29 (4). In the crystal, pairs of C-H⋯O hydrogen bonds form inversion dimers and generate R 2 (2)(10) rings. The structure also features C-H⋯F and C-H⋯π inter-actions along [100] and [010], respectively.

| S-EPMC3629656 | biostudies-literature

4-Chloro-phenyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:In title compound, C(16)H(9)ClO(4), the coumarin ring system is approximately planar [maximum deviation = 0.056?(1)?Å] and is oriented with respect to the benzene ring at an angle of 22.60?(7)°. Inter-molecular C-H?O hydrogen bonding is present in the crystal.

| S-EPMC3297301 | biostudies-literature

4-(Oct-yloxy)phenyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:In the title compound, C(24)H(26)O(5), the 2H-chromene ring system is essentially planar, with a maximum deviation of 0.029?(2)?Å from the best-fit mean plane incorporating both rings. The dihedral angle between the 2H-chromene ring system and the benzene ring is 21.00?(1)°. In the crystal, pairs of C-H?O hydrogen bonds generate an R(2) (2)(8) ring pattern. These contacts are bolstered by weaker bifurcated C-H?O hydrogen bonds.

| S-EPMC3569748 | biostudies-literature

Cinnamyl 8-meth-oxy-2-oxo-2H-chromene-3-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(20)H(16)O(5), the mol-ecule assumes an E configuration with the benzene ring and chromenecarboxyl group located on opposite ends of the C=C double bond. The chromene ring system and benzene ring are oriented at a dihedral angle of 74.66?(12)°. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC2971202 | biostudies-literature

4-[4-(Hept-yloxy)benzo-yloxy]phenyl 2-oxo-7-tri-fluoro-methyl-2H-chromene-3-carboxyl-ate.

Project description:The title compound, C31H27F3O7, is a liquid crystal and exhibits enanti-otropic SmA and nematic phase transitions. In the crystal, the the 2H-chromene ring system makes dihedral angles of 54.46 (17) and 7.79 (16)°, respectively, with the central benzene ring and 4-(hept-yloxy)benzene ring. The three F atoms of the -CF3 group are disordered over two sets of sites, with an occupancy ratio of 0.62 (3):0.38 (3). The crystal structre features two pairs of C-H⋯O hydrogen bonds, which form inversion dimers and generate R 2 (2)(10) and R 2 (2)(30) ring patterns. C-H⋯O inter-actions along [100] and C-H⋯π inter-actions futher consolidate the packing, leading to a three-dimensional network.

| S-EPMC3793833 | biostudies-literature

Crystal structure of 4-bromo-phenyl-2-oxo-2H-chromene-3-carboxyl-ate.

Project description:In the title compound, C16H9BrO4, the coumarin ring system is approximately planar, with an r.m.s deviation of the ten fitted non-H atoms of 0.031 Å, and forms a dihedral angle of 25.85 (10)° with the bromo-benzene ring. The carbonyl atoms are syn. In the crystal, mol-ecules are connected along [001] via C-H⋯O inter-actions, forming C(6) chains. Neighbouring C(6) chains are connected via several π-π inter-actions [range of centroid-centroid distances = 3.7254 (15)-3.7716 (16) Å], leading to sheets propagating in the bc plane.

| S-EPMC4420041 | biostudies-literature

Crystal structure of 4-meth-oxy-phenyl 2-oxo-2H-chromene-3-carboxyl-ate.

Project description:In the title compound, C17H12O5, the dihedral angle between the planes of the coumarin ring system (r.m.s. deviation = 0.015 Å) and the benzene ring is 48.04 (10)°. The central CO2 group subtends a dihedral angle of 27.15 (11)° with the coumarin ring system and 74.86 (13)° with the benzene ring. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, which generate a three-dimensional network. Very weak C-H⋯π inter-actions are also observed.

| S-EPMC4459373 | biostudies-literature

tert-Butyl 6-benzoyl-5-hydr-oxy-2-oxo-2H-chromene-4-carboxyl-ate.

Project description:In the title compound, C(21)H(18)O(6), a previously unknown coumarin derivative, the benzoyl substitutent makes a dihedral angle of 53.80 (16)° with the plane of the coumarin rings. An intramolecular O-H⋯O hydrogen bond is observed.

| S-EPMC2961751 | 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