Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(2E)-3-(3-Bromo-4-meth-oxy-phen-yl)-1-(4-fluoro-phen-yl)prop-2-en-1-one.

ABSTRACT: In the title compound, C(16)H(12)BrFO(2), the dihedral angle between the aromatic rings is 23.75?(12)° and the dihedral angle between the prop-2-en-1-one fragment and the fluorobenzene ring is 20.9?(2)°. In the crystal, only van der Waals interactions occur.

SUBMITTER: Dutkiewicz G

PROVIDER: S-EPMC3089233 | biostudies-other | 2011 May

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(2E)-3-(3-Bromo-4-meth-oxy-phen-yl)-1-(4-fluoro-phen-yl)prop-2-en-1-one.

Dutkiewicz Grzegorz G Siddaraju B P BP Yathirajan H S HS Narayana B B Kubicki Maciej M

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

In the title compound, C(16)H(12)BrFO(2), the dihedral angle between the aromatic rings is 23.75 (12)° and the dihedral angle between the prop-2-en-1-one fragment and the fluorobenzene ring is 20.9 (2)°. In the crystal, only van der Waals interactions occur. ...[more]

PMID: 21754410

Similar Datasets

(2E)-1-(2-Bromo-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(16)H(13)BrO(2), two benzene rings form a dihedral angle of 44.3?(9)°. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains propagating in [010]. The crystal packing also exhibits short Br?Br contacts of 3.4787?(8)?Å. A comparison of the DFT-optimized gas-phase mol-ecular geometry with that in the crystal structure revealed only small differences.

| S-EPMC3006708 | biostudies-literature

Crystal structures of (2E)-1-(3-bromo-thio-phen-2-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-one and (2E)-1-(3-bromo-thio-phen-2-yl)-3-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the mol-ecules of the title compounds, (2E)-1-(3-bromo-thio-phen-2-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-one, C14H11BrO2S, (I), which crystallizes in the space group P-1 with four independent mol-ecules in the asymmetric unit (Z' = 8), and (2E)-1-(3-bromo-thio-phen-2-yl)-3-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one, C15H13BrO3S, (II), which crystallizes with Z' = 8 in the space group I2/a, the non-H atoms are nearly coplanar. The mol-ecules of (I) pack with inversion symmetry stacked diagonally along the a-axis direction. Weak C-H?Br intra-molecular inter-actions in each of the four mol-ecules in the asymmetric unit are observed. In (II), weak C-H?O, bifurcated three-center inter-molecular inter-actions forming dimers along with weak C-H?? and ?-? stacking inter-actions are observed, linking the mol-ecules into sheets along [001]. A weak C-H?Br intra-molecular inter-action is also present. There are no classical hydrogen bonds present in either structure.

| S-EPMC4571368 | biostudies-literature

(2E)-3-(3-Bromo-4-meth-oxy-phen-yl)-1-(4-methyl-phen-yl)prop-2-en-1-one.

Project description:The overall shape of the mol-ecule of the title compound, C(17)H(15)BrO(2), can be described by the dihedral angles between three planar fragments: 1-bromo-2-meth-oxy-phenyl ring [maximum deviation = 0.003 (2) Å], the central prop-2-en-1-one chain [maximum deviation = 0.005 (2) Å], and the methyl-phenyl ring [maximum deviation = 0.004 (2) Å]. The terminal planes are twisted by 10.37 (12)°, while the central plane is almost coplanar with the methyl-phenyl ring [3.30 (13)°], but the dihedral angle with the other phenyl ring is significantly larger [8.76 (16)°]. In the crystal, mol-ecules are linked into chains along [001] by three C-H⋯O hydrogen bonds. These chains inter-act with each other by means of weak π-π contacts [centroid-centroid distances = 3.73 (1) and 3.44 (1) Å]. An inter-molecular C-H⋯Br inter-action also occurs.

| S-EPMC3099759 | biostudies-literature

(2E)-1-(2,6-Dichloro-3-fluoro-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(16)H(11)Cl(2)FO(2). The F atom equally populates both meta positions of the 6-dichloro-3-fluoro-phenyl ring in each mol-ecule, resulting in 0.5 occupancy for both the F and H atoms in these positions. The dihedral angle between the mean planes of the benzene rings are 77.5?(2) and 89.8?(8)°in the two mol-ecules. In the crystal, weak C-H?F and C-H?O inter-actions involving the half-occupied H and F atoms are observed. Weak ?-? stacking inter-actions [centroid-centroid distance = 3.150?(2)?Å] also contribute to the crystal stability.

| S-EPMC3344105 | biostudies-literature

(2E)-1-(3-Bromo-phen-yl)-3-(6-meth-oxy-2-naphth-yl)prop-2-en-1-one.

Project description:In the title compound, C(20)H(15)BrO(2), the prop-2-en-1-one fragment is substanti-ally twisted [C-C-C-O = 23.0?(11)°]. The dihedral angle between the benzene and naphthalene rings is 44.28?(13)°. The only possible directional inter-actions in the crystal are weak C-H?? contacts, which generate (001) sheets.

| S-EPMC2983307 | biostudies-literature

(2E)-3-(3-Bromo-4-meth-oxy-phen-yl)-1-(pyridin-2-yl)prop-2-en-1-one.

Project description:The mean planes of the benzene and pyridine rings in the title compound, C(15)H(12)BrNO(2), are nearly coplanar, subtending an angle of 2.8 (8)°. The prop-2-en-1-one group is also in the plane of these rings with an N-C-C-O torsion angle of 179.6 (3)°. A weak C-H⋯Br inter-molecular inter-action contributes to the crystal packing, creating a chain-like structure along the a axis.

| S-EPMC3051466 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-bromo-4-fluoro-phen-yl)-1-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the mol-ecule of the title compound, C17H14BrFO3, the aromatic rings are tilted with respect to the enone bridge by 13.63 (14) and 4.27 (15)°, and form a dihedral angle 17.91 (17)°. In the crystal, centrosymmetrically related mol-ecules are linked by pairs of C-H⋯O hydrogen bonds into dimeric units, forming rings of R22(14) graph-set motif. The dimers are further connected by weak C-H⋯O hydrogen inter-actions, forming layers parallel to (10). Hirshfeld surface analysis shows that van der Waals inter-actions constitute the major contribution to the inter-molecular inter-actions, with H⋯H contacts accounting for 29.7% of the surface.

| S-EPMC6072984 | biostudies-literature

(2E)-1-(2-Bromo-phen-yl)-3-(3,4,5-trimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the chalcone title compound, C(18)H(17)BrO(4), the dihedral angle between the mean planes of the 2-bromo- and 3,4,5-trimethoxy-substituted benzene rings is 89.3?(1)°. The angles between the mean plane of the prop-2-en-1-one group and the 2-bromo-phenyl and 3,4,5-trimeth-oxy-phenyl ring planes are 59.7?(1) and 40.5?(8)°, respectively. While no classical hydrogen bonds are present, three weak inter-molecular C-H?O inter-actions and weak C-H?Br and C-H?Cg ?-ring stacking inter-actions [C-H?Cg distance = 3.377?(2)?Å] are observed, which contribute to the stability of crystal packing.

| S-EPMC3006788 | biostudies-literature

(2E)-3-{4-[(1H-1,3-Benzimidazol-2-yl)meth-oxy]-3-eth-oxy-phen-yl}-1-(4-bromo-phen-yl)prop-2-en-1-one monohydrate.

Project description:In the title compound, C(25)H(21)BrN(2)O(3)·H(2)O, the benzimidazole fragment and the water mol-ecule of crystallization are each disordered over two sets of sites of equal occupancy. The dihedral angles between the least-squares planes of the benzimidazole and the 3-eth-oxy- and 4-bromo-benzene rings are 86.9 (6) and 85.1 (1)°, respectively in one disorder component. The crystal packing is stabilized by inter-molecular O-H⋯O, O-H⋯N and N-H⋯N hydrogen bonds, which link the mol-ecules into chains along the a axis.

| S-EPMC3099940 | biostudies-literature

(2E)-1-(3,5-Di-hydroxy-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C16H14O4, the benzene rings are inclined to one another by 4.91?(7)°. The conformation about the C=O and C=C bonds is trans and cis, respectively. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, forming inversion dimers with an R 2 (2)(14) ring motif. The dimers are linked via O-H?O and C-H?O hydrogen bonds, forming undulating two-dimensional networks lying parallel to (10-1). These networks are linked by further C-H?O hydrogen bonds, forming a three-dimensional structure.

| S-EPMC4011220 | 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