Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: In the title salt, C(2)H(8)N(+)·C(11)H(7)O(5) (-), the acetate group is twisted out of the plane of the coumarin ring system with a C-O-C-C torsion angle of 76.3?(2)°. In the crystal, N-H?O hydrogen bonds link the cations and anions into chains propagating in [100].

SUBMITTER: Dong FX

PROVIDER: S-EPMC3089341 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Dong Feng-Xia FX

Acta crystallographica. Section E, Structure reports online 20110413 Pt 5

In the title salt, C(2)H(8)N(+)·C(11)H(7)O(5) (-), the acetate group is twisted out of the plane of the coumarin ring system with a C-O-C-C torsion angle of 76.3 (2)°. In the crystal, N-H⋯O hydrogen bonds link the cations and anions into chains propagating in [100]. ...[more]

PMID: 21754423

Similar Datasets

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

4-Hy-droxy-3-[(4-hy-droxy-6,7-dimethyl-2-oxo-2H-chromen-3-yl)(4-oxo-4H-chromen-3-yl)meth-yl]-6,7-dimethyl-2H-chromen-2-one.

Project description:In the title compound, C(32)H(24)O(8), the mol-ecular structure is disordered over two positions with refined site occupancies of 0.8746?(10) and 0.1254?(10). The mean plane of the three chromeno rings make dihedral angles with each other of 65.12?(4), 62.91?(4) and 59.70?(4)° in the major occupancy component and 59.1?(3), 66.1?(3) and 58.8?(3)° in the minor component. Intra-molecular O-H?O hydrogen bonds stabil-ize the mol-ecular structure and the crystal structure is stabilized by weak C-H?? and ?-? inter-actions [centroid-centroid distances 3.496?(6)-3.672?(7)?Å].

| S-EPMC3009289 | biostudies-literature

2-Oxo-2H-chromen-4-yl 4-meth-oxy-benzoate.

Project description:In the title mol-ecule, C17H12O5, the chromen-2-one ring and the 4-meth-oxy-benzoate side chain are inclined to one another at a dihedral angle of 69.82?(9)°. The crystal structure features parallel sheets of centrosymmetric R2(2)(6) dimers joined by a C(7) chain, resulting in centrosymetric tetra-mers of hydrogen-bonded mol-ecules with graph-set motif R4(4)(40). These centrosymetric tetra-mers are connected by a pair of hydrogen bonds described by an R2(2)(8) ring motif and a C(7) chain via C-H?O inter-actions. In the structure, there are also ?-? stacking inter-actions between chromene benzene and the six-membered heterocyclic rings [centroid-centroid distance = 3.691?(2)?Å] and weak C=O?? inter-actions [O?(ring centroid) distance = 3.357?(3)?Å].

| S-EPMC3589019 | biostudies-literature

8-Acetyl-4-methyl-2-oxo-2H-chromen-7-yl acetate.

Project description:In the title compound, C(14)H(12)O(5), the benzopyran-2-one ring system is approximately planar [maximum deviation = 0.018?(1)?Å]; the mean plane is oriented at dihedral angles of 52.26?(11) and 72.92?(7)°, respectively, to the acetyl and acet-oxy groups. In the crystal, ?-? stacking is observed between parallel benzene rings of adjacent mol-ecules, the centroid-centroid distance being 3.6774?(17)?Å. Inter-molecular weak C-H?O hydrogen bonding, and C=O?C=O [O?C = 3.058?(3)?Å] and C=O?? [O?centroid = 3.328?(2)?Å] inter-actions occur in the crystal structure.

| S-EPMC3239025 | biostudies-literature

Crystal structure of the tri-ethyl-ammonium salt of 3-[(4-hy-droxy-3-meth-oxy-phen-yl)(4-hy-droxy-2-oxo-2H-chromen-3-yl)meth-yl]-2-oxo-2H-chromen-4-olate.

Project description:The reaction between 3,3'-[(3-meth-oxy-4-hy-droxy-phen-yl)methanedi-yl]bis-(4-hy-droxy-2H-chromen-2-one) and tri-ethyl-amine in methanol yielded the title compound tri-ethyl-ammonium 3-[(4-hy-droxy-3-meth-oxy-phen-yl)(4-hy-droxy-2-oxo-2H-chromen-3-yl)meth-yl]-2-oxo-2H-chromen-4-olate, C6H16N+·C26H17O8- or (NHEt3)+(C26H17O8)-, which crystallized directly from its methano-lic mother liquor. The non-deprotonated coumarol substituent shares its H atom with the deprotonated coumarolate substituent in a short negative charge-assisted hydrogen bond in which the freely refined H atom is moved from its parent O atom towards the acceptor O atom, elongating the covalent O-H bond to 1.18?(3)?Å. The respective H atom can therefore be described as being shared by two alcohol O atoms, culminating in the formation of an eight-membered ring.

| S-EPMC5947787 | biostudies-literature

3-[(E)-1-(Benzyl-oxyimino)eth-yl]-2-oxo-2H-chromen-7-yl acetate.

Project description:The title compound, C(20)H(17)NO(5), was prepared by the reaction of 3-acetyl-2-oxo-2H-chromen-7-yl acetate with benzyl-oxy-amine. The mol-ecule adopts an E configuration with respect to the C=N double bond. The dihedral angles between the coumarin ring system, the phenyl ring and the C=N-O-C plane of the oxime unit are 35.83?(6), 35.8?(2) and 69.99?(15)°, respectively. In the crystal, a two-dimensional supra-molecular network is assembled through weak inter-molecular C-H?O hydrogen-bonding inter-actions.

| S-EPMC2983746 | biostudies-literature

Methyl N-{4-[(4-meth-oxy-phen-oxy)meth-yl]-2-oxo-2H-chromen-7-yl}carbamate.

Project description:In the title compound, C(19)H(17)NO(6), the dihedral angle between the 2H-chromene ring system and benzene ring is 5.34?(6)°. A short intra-molecular C-H?O contact occurs. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, generating C(8) chains propagating in [010]. The chains are linked by C-H?O inter-actions and the packing also exhibits ?-? stacking inter-actions between benzene and pyran rings, with a centroid-centroid distance of 3.676?(9)?Å.

| S-EPMC3379323 | biostudies-literature

(5,7-Dimethyl-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithio-ate.

Project description:In the title compound, C(17)H(19)NO(2)S(2), the 2H-chromene ring system is almost planar, with a maximum deviation of 0.044?(2)?Å, and the pyrrolidine ring adopts an envelope conformation. The dihedral angle between the 2H-chromene system and the planar part of the pyrrolidine ring is 83.65?(8)°. A weak intra-molecular C-H?S hydrogen bond occurs. The crystal structure features C-H?O hydrogen bonds and ?-? inter-actions, with a centroid-centroid distance of 3.5728?(16)?Å.

| S-EPMC3379197 | biostudies-literature

(E)-Dimethyl 2-(6-benzoyl-7-hydr-oxy-4-methoxy-carbonyl-2-oxo-2H-chromen-8-yl)but-2-enedioate.

Project description:The mol-ecule of the title compound, C(24)H(18)O(10), a previously unknown coumarin derivative, contains methoxy-carbonyl, 2-butenedioate and benzoyl groups aligned at angles of 28.04?(2), 76.89?(3) and 42.48?(13)°, respectively, to the plane of the coumarin ring system. Intra-molecular O-H?O hydrogen bonding between hydr-oxy and carbonyl groups and weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure. The two carbon atoms and attached H atom of the ethylene bond are disordered over two positions, with site occupancy factors of ca 0.9 and 0.1.

| S-EPMC2962127 | biostudies-literature

4-(7-Acet-oxy-6-meth-oxy-4-methyl-2-oxo-2H-chromen-3-yl)phenyl acetate.

Project description:The title compound, C(21)H(18)O(7), is an important inter-mediate in the synthesis of 3-(4-hydroxy-phen-yl)-4-methyl-6-meth-oxy-7-hydroxy-coumarin, which is a nonsteroidal analogue of 2-methoxy-estradiol (2-ME). The substituent benzene ring is not in the same plane as the coumarin ring system, with a dihedral angle of 66.88?(10)°. There are some weak inter-molecular C-H?O inter-actions. One carbonyl O atom is disordered over two sites, with occupancies of 0.6 and 0.4.

| S-EPMC2961866 | biostudies-other

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