Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(1-Benzo-furan-2-yl)ethanone O-(2,6-di-fluoro-benz-yl)oxime.

ABSTRACT: In the title compound, C17H13F2NO2, the 2,2-di-fluoro-benz-yloxy residue assumes an E configuration with respect to the benzo-furan system. The benzene ring makes a dihedral angle of 61.70?(4)° with the fused ring system (r.m.s. deviation = 0.008?Å). In the crystal, mol-ecules are connected by weak C-H?F hydrogen bonds into chains extending parallel to the b-axis direction.

SUBMITTER: Kosmalski T

PROVIDER: S-EPMC3914113 | biostudies-literature | 2014 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(1-Benzo-furan-2-yl)ethanone O-(2,6-di-fluoro-benz-yl)oxime.

Kosmalski Tomasz T Gzella Andrzej K AK

Acta crystallographica. Section E, Structure reports online 20131224 Pt 1

In the title compound, C17H13F2NO2, the 2,2-di-fluoro-benz-yloxy residue assumes an E configuration with respect to the benzo-furan system. The benzene ring makes a dihedral angle of 61.70 (4)° with the fused ring system (r.m.s. deviation = 0.008 Å). In the crystal, mol-ecules are connected by weak C-H⋯F hydrogen bonds into chains extending parallel to the b-axis direction. ...[more]

PMID: 24527020

Similar Datasets

(1Z)-1-(1-Benzo-furan-2-yl)ethanone oxime.

Project description:The title compound, C10H9NO2, is almost planar (r.m.s. deviation for the non-H atoms = 0.027?Å) and the conformation across the C=N bond is syn. Further, the O atom of the benzo-furan ring is syn to the CH3 group in the side chain. In the crystal, mol-ecules are linked into C(3) chains propagating in [010] by O-H?N hydrogen bonds.

| S-EPMC3914083 | biostudies-other

Crystal structure of 1-(5-bromo-1-benzo-furan-2-yl)ethanone oxime.

Project description:The title compound, C10H8BrNO2, is almost planar (r.m.s. deviation for the non-H atoms = 0.031 Å) and the conformation across the C=N bond is trans. Further, the O atom of the benzo-furan ring is syn to the N atom of the oxime group. In the crystal, inversion dimers linked by pairs of O-H⋯N hydrogen bonds generate R 2 (2)(6) loops. Very weak aromatic π-π stacking inter-actions [centroid-centroid separations = 3.9100 (12) and 3.9447 (12) Å] are also observed.

| S-EPMC4647387 | biostudies-literature

1-(1-Benzofuran-2-yl)ethanone O-(4-chloro-benz-yl)oxime.

Project description:In the title compound, C(17)H(14)ClNO(2), the p-chloro-benz-yloxy residue assumes an E conformation with respect to the benzofuran system. The carbo- and heterocyclic systems make a dihedral angle of 47.99?(4)°. In the crystal, there are no significant intermolecular interactions present.

| S-EPMC3515271 | biostudies-literature

(E)-3-Methyl-2,6-di-phenyl-piperidin-4-one O-(3-methyl-benzo-yl)oxime.

Project description:In the title compound, C26H26N2O2, the piperidine ring exhibits a chair conformation. The phenyl rings are attached to the central heterocycle in an equatorial position. The dihedral angle between the planes of the phenyl rings is 57.58?(8)°. In the crystal, C-H?O inter-actions connect the mol-ecules into zigzag chains along [001].

| S-EPMC4158521 | biostudies-literature

2-Chloro-1-[4-(2-fluoro-benz-yl)piperazin-1-yl]ethanone.

Project description:In the title compound, C(13)H(16)ClFN(2)O, the piperazine ring is flanked by 1-(2-fluoro-benz-yl)piperazine and adopts a chair conformation. The dihedral angle between the fluoro-phenyl ring and the four planar C atoms (r.m.s. = 0.0055?Å) of the piperazine chair is 78.27?(7)°, whereas the dihedral angle between the four planar C atoms of the piperazine chair and the ethanone plane is 55.21?(9)?Å; the Cl atom displaced by1.589?(2)?Å out of the plane.

| S-EPMC3052134 | biostudies-literature

3-(4-Fluoro-benzo-yl)-4-(4-fluoro-phen-yl)-4-hy-droxy-2,6-di-phenyl-cyclo-hexane-1,1-dicarbo-nitrile.

Project description:In the title compound, C33H24F2N2O2, the cyclo-hexane ring adopts a slightly distorted chair conformation. The dihedral angle between the planes of the phenyl rings is 71.80?(9)°, while the planes of the fluoro-phenyl and fluoro-benzoyl rings are inclined to one another by 31.04?(10)°. The dihedral angles between the planes of the phenyl ring adjacent to the 4-hydroxy group and those of the the fluoro-phenyl and fluoro-benzoyl rings are 51.64?(10) and 34.31?(10)°, respectively, while the corresponding angles for the phenyl ring adjacent to the 3-(4-fluorobenzoyl) group are 57.51?(9) and 85.02?(10)°, respectively. An intra-molecular O-H?O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of O-H?N hydrogen bonds, forming inversion dimers. The dimers are linked via C-H?N and C-H?O hydrogen bonds, forming chains along the c-axis direction. C-H?F hydrogen bonds link the chains into sheets lying parallel to the bc plane.

| S-EPMC4051101 | biostudies-literature

Dipentyl 2,6-di-amino-benzo[1,2-b:4,5-b']di-furan-3,7-di-carboxyl-ate.

Project description:The title compound, C22H28N2O6, crystallizes with one half-mol-ecule in the independent unit, the mol-ecule being located on an inversion centre. The penthyl groups are in the all-trans conformation and an almost planar conformation of the whole mol-ecule is observed [maximum deviation from the least-squares plane through all non-H atoms is 0.0229?(17)?Å for an N atom]. The amino groups are involved in intra- and inter-molecular hydrogen bonds. Intra-molecular hydrogen bonding involving the amino group and ester carbonyl helps to lock the syn conformation of the ester with respect to the amino group. In the crystal, N-H?O hydrogen bonding involving the amino group and the furan and ester carbonyl O atoms self-assembles the mol-ecules into a two-dimensional hydrogen-bonded network parallel to (010) that displays inter-digital packing sustained by alk-yl-alkyl inter-actions.

| S-EPMC3790396 | biostudies-literature

N-(4-Fluoro-benz-yl)-3-nitro-pyridine-2,6-diamine.

Project description:In the title compound, C(12)H(11)FN(4)O(2), the pyridine ring is connected to a benzene ring by a -CH(2)-NH(2)- chain. The nitro group is twisted out of the pyridine ring plane [torsion angle O-N-C-C = 10.41?(10)°]. An intramolecular N-H?O hydrogen bond occurs. The fluoro-benzene ring is disordered over two positions [occupancy ratio = 0.59?(3):0.41?(3)]. Inter-molecular N-H?O and N-H?N hydrogen bonds stabilize the crystal structure.

| S-EPMC3120364 | biostudies-literature

5-Fluoro-2-(2-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.

Project description:In the title compound, C15H10F2O2S, the dihedral angle between the plane of the benzo-furan ring system (r.m.s. deviation = 0.015?Å) and that of the 2-fluoro-phenyl ring is 28.53?(6)°. In the crystal, mol-ecules are linked by C-H?O and C-H?F hydrogen bonds, and by ?-? inter-actions between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.625?(2)?Å], forming a three-dimensional network.

| S-EPMC4120583 | biostudies-literature

rac-2,2'-(Thiane-2,6-di-yl)bis-[1-(4-bromo-phen-yl)ethanone].

Project description:In the title compound, C(21)H(20)Br(2)O(2)S, prepared by the reaction of 1,9-bis-(4-bromo-phen-yl)nona-2,7-diene-1,9-dione with sodium sulfide nona-hydrate in acetonitrile, the six-membered thio-pyran ring has a chair conformation while the H atoms ortho to the S atom adopt a cis configuration. The dihedral angle between the two benzene rings is 2.59?(8)°.

| S-EPMC3089314 | 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