Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(4-Fluoro-phen-yl)-2-methyl-3-(1-oxy-4-pyridyl)isoxazol-5(2H)-one.

ABSTRACT: The crystal structure of the title compound, C(15)H(11)FN(2)O(3), was determined as part of a study on the biological activity of isoxazolone derivatives as p38 mitogen-activated protein kinase (MAPK) inhibitors. The dihedral angles between rings are isoxazole/benzene = 55.0?(3)°, isoxazole/pyridine = 33.8?(2)° and benzene/pyridine = 58.1?(2)°.

SUBMITTER: Margutti S

PROVIDER: S-EPMC2960186 | biostudies-literature | 2008

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

5-Ethyl-2-(4-fluoro-phen-yl)-4-phen-oxy-1H-pyrazol-3(2H)-one.

Project description:In the title compound, C(17)H(15)FN(2)O(2), the essentially planar pyrazole ring [maximum deviation = 0.026 (1) Å] makes dihedral angles of 72.06 (7) and 33.05 (7)°, with the phenyl and fluoro-benzene rings, respectively. The dihedral angle between the two six-membered rings is 87.88 (7)°. In the crystal, inter-molecular N-H⋯O and C-H⋯F hydrogen bonds link the mol-ecules into layers lying parallel to the bc plane.

| S-EPMC3051690 | biostudies-literature

4-[4-(4-Fluoro-phen-yl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-3-yl]-1-methyl-pyridinium iodide-4-[3-(4-fluoro-phen-yl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-4-yl]-1-methyl-pyridinium iodide (0.6/0.4).

Project description:The crystal structure of the title compound, C(16)H(16)FN(2)O(2) (+)·I(-), was determined as part of a study of the biological activity of isoxazolone derivatives as p38 mitogen-activated protein kinase (MAPK) inhibitors. The X-ray crystal structure of 4-[4-(4-fluoro-phenyl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-3-yl]-1-methyl-pyridinium iodide showed the presence of the regioisomer 4-[3-(4-fluoro-phenyl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-4-yl]-1-methyl-pyridinium iodide. The synthesis of the former compound was achieved by reacting 4-(4-fluoro-phenyl)-3-(4-pyridyl)isoxazol-5(2H)-one after treatment with Et(3)N in dimethyl-formamide, with iodo-methane. The unexpected formation of the regioisomer could be explained by a rearrangement occurring via aziridine of the isoxazolone compound. The regioisomers have site occupancies of 0.632 (4)/0.368 (4). The two six members rings make a dihedral angle of 66.8 (2)°.

| S-EPMC2915348 | biostudies-literature

2-(4-Fluoro-phen-yl)-2H-chromen-4(3H)-one.

Project description:In the crystal structure of the title compound, C(15)H(11)FO(2), mol-ecules form inversion dimers through pairs of weak C-H⋯O hydrogen bonds. Dimers oriented in parallel, linked by C-H⋯π contacts, are arranged in columns along the b axis. The fluoro-phenyl ring and the benzene ring of the 2H-chromen-4(3H)-one unit are inclined to one another by 70.41 (16)°. They are respectively parallel in a given column or almost perpendicular [oriented at an angle of 87.8 (1)°] in neighbouring (inversely oriented) columns, forming a herringbone pattern.

| S-EPMC3274947 | biostudies-literature

2-(2-Meth-oxy-5-methyl-phen-yl)-2H-benzotriazole.

Project description:In the title mol-ecule, C(14)H(13)N(3)O, the dihedral angle between the mean planes of the benzotriazole ring system and the benzene ring is 57.8 (2)°.

| S-EPMC3007938 | biostudies-literature

3-(2H-Benzotriazol-2-yl)-1-(4-fluoro-phen-yl)propan-1-one.

Project description:In the title compound, C(15)H(12)FN(3)O, the benzotriazole ring system is essentially planar, with a maximum deviation from the least-squares plane of 0.016?(3)?Å. The dihedral angle between this ring system and the fluoro-substituted benzene ring is 67.97?(2)°. The crystal structure is stabilized by weak inter-molecular C-H?N inter-actions.

| S-EPMC2979255 | biostudies-literature

1-(4-Meth-oxy-phen-yl)-4-(4-methyl-phen-yl)-3-phen-oxy-azetidin-2-one.

Project description:The central β-lactam ring of the title compound, C(23)H(21)NO(3), is almost planar (r.m.s. deviation = 0.032Å). The meth-oxy-benzene ring is almost coplanar with the β-lactam ring [dihedral angle = 1.87 (11)°], whereas the tolyl ring is almost normal to it [75.73 (12)°]. The dihedral angle between the β-lactam ring and the O-bonded phenyl ring is 51.95 (12)°. An intra-molecular C-H⋯O inter-action generates an S(6) ring. The crystal structure features inter-molecular C-H⋯O hydrogen bonds, forming layers parallel to (011), and weak C-H⋯π inter-actions. Two aromatic π-π stacking inter-actions [centroid-centroid distances = 3.6744 (12) and 3.6799 (11) Å] are also observed.

| S-EPMC3051730 | biostudies-literature

(4-Fluoro-phen-yl)[8-(4-fluoro-benzo-yl)-2,7-diphen-oxy-naphthalen-1-yl]methan-one.

Project description:In the title compound, C(36)H(22)F(2)O(4), the aromatic rings of the benzoyl and phen-oxy groups make dihedral angles of 72.07?(5), 73.24?(5), 62.49?(5) and 77.96?(6)° with the naphthalene ring system. In the crystal, C-H?O hydrogen bonds and C-H?? inter-actions are observed.

| S-EPMC3515324 | biostudies-literature

1-[Bis(4-fluoro-phen-yl)meth-yl]-4-[2-(2-methyl-phen-oxy)eth-yl]piperazine.

Project description:In the title mol-ecule, C(26)H(28)F(2)N(2)O, the piperazine ring adopts a chair conformation, with the N-bonded substituents in equatorial orientations. The dihedral angle between the fluoro-benzene rings is 69.10?(15).

| S-EPMC3344032 | 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

1-(2-Fluoro-phen-yl)-3-(2,4,6-trimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(18)H(17)FO(4), the dihedral angle between the aromatic rings is 32.29?(8)°. The C atoms of the meth-oxy groups deviate from their attached ring plane by 0.018?(2), -0.006?(2) and -0.094?(2)?Å. In the crystal, C-H?O hydrogen bonds link the mol-ecules into C(6) [001] chains.

| S-EPMC3515281 | 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