Browse
Submit Data
Databases
API
Help

Dataset Information

29 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Prabuswamy M

PROVIDER: S-EPMC3515281 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Prabuswamy M M Madan Kumar S S Bhuvaneshwar D D Murthy Ch S S S ChS Lokanath N K NK

Acta crystallographica. Section E, Structure reports online 20121020 Pt 11

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. ...[more]

PMID: 23284501

Similar Datasets

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

Project description:In the title compound, C(19)H(20)O(5), the dihedral angle between the two aromatic rings is 18.23?(4)°. The crystal structure exhibits only weak C-H?? and C-H?O contacts between the mol-ecules.

| S-EPMC3120626 | biostudies-literature

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

Project description:The title heteroaryl chalcone derivative, C(17)H(17)NO(4), is a condensation product of 2-acetyl-pyridine and 2,4,6-trimeth-oxy-benzaldehyde. The mol-ecule is roughly planar, the dihedral angle between the pyridine and benzene rings being 5.51?(10)°. All the three meth-oxy groups are almost co-planar with the bound benzene ring [r.m.s. deviation of 0.0306?(2)?Å]. A weak C-H?O intra-molecular inter-action involving one of the ortho-meth-oxy groups generates an S(6) ring motif. In the crystal, the mol-ecules are linked by weak C-H?O inter-actions into anti-parallel face-to-face pairs. Adjacent pairs are further connected into sheets parallel to the ab plane.

| S-EPMC3201482 | biostudies-literature

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

Project description:In the title chalcone derivative, C(20)H(22)O(6), the dihedral angle between the mean planes of the benzene rings is 15.77?(6)°. The H atoms of the central C=C double bond are in a trans configuration. There are a number of C-H?O interactions and a C-H?? interaction present in the crystal structure.

| S-EPMC3254497 | biostudies-literature

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

Project description:The title compound, C(19)H(20)O(5), was synthesized by reaction of 4-meth-oxy-acetophenone and 3,4,5-trimeth-oxy-benzaldehyde. The aromatic rings form a dihedral angle of 36.39?(7)°. Two intramolecular C-H?O hydrogen bonds occur. The crystal packing features weak C-H?O inter-actions.

| S-EPMC3213567 | biostudies-literature

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

Project description:In the title heteroaryl chalcone derivative, C(16)H(16)O(5), the dihedral angle between the furan and benzene rings is 14.45?(6)°. The three meth-oxy groups are almost coplanar with their attached benzene ring [C-C-O-C torsion angles = 2.07?(17), -5.04?(17) and 2.85?(16)°]. An intra-molecular C-H?O hydrogen bond occurs. In the crystal, adjacent mol-ecules are linked into X-shaped chains along the c axis by weak C-H?O(enone) inter-actions. These chains are stacked along the b axis. C?O [3.3308?(13)-3.4123?(14)?Å] short contacts are also observed.

| S-EPMC2983191 | biostudies-other

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

Project description:Mol-ecules of the title amino-chalcone, C(18)H(19)NO(4), are twisted, with a dihedral angle of 11.26?(6)° between the 4-amino-phenyl and 2,4,5-trimeth-oxy-phenyl rings. The conformations of the three meth-oxy groups with respect to the benzene ring are slightly different. Two meth-oxy groups are almost coplanar with the attached benzene ring [C-O-C-C torsion angles of -1.45?(19) and 1.5?(2)°], while the third is (-)-synclinal with the attached benzene ring [C-O-C-C = -81.36?(17)°]. In the crystal structure, mol-ecules are stacked into columns along the b axis and mol-ecules in adjacent columns are linked by N-H?O hydrogen bonds into V-shaped double columns. Weak ?-? inter-actions are also observed, with a centroid-centroid distance of 3.7532?(8)?Å.

| S-EPMC3007376 | biostudies-literature

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

Project description:In the title compound, C(18)H(16)Cl(2)O(4), the dihedral angle between the benzene rings is 82.40?(4)°. The meth-oxy groups at both meta positions of the 3,4,5-trimeth-oxy-phenyl ring are slightly twisted from the aromatic ring [C-O-C-C = -166.60?(8) and -6.18?(13)°], whereas the meth-oxy group at the para position is almost perpendicular [C-O-C-C = 112.08?(9)°]. The ketone O atom is connected to the 2,4-dichloro-phenyl group through a C(ar)-C(ar)-C-O (ar = aromatic) torsion angle of -116.43?(9)°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds into infinite chains along the b axis. The crystal structure also features C-H?? inter-actions.

| S-EPMC3344577 | 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

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

Project description:In the asymmetric unit of the title chalcone derivative, C(18)H(19)NO(4), there are three crystallographically independent mol-ecules (mol-ecules A, B and C). In mol-ecule A, the dihedral angle between two benzene rings is 12.22 (10)° and the plane of the central prop-2-en-1-one unit makes dihedral angles of 11.02 (13) and 2.64 (12)° with the two adjacent benzene rings. The corresponding angles in mol-ecule B are 12.35 (10), 18.78 (12) and 7.29 (12)°, respectively, and those in mol-ecule C are 15.40 (10), 15.62 (3) and 3.19 (13)°. In each mol-ecule, an intra-molecular N-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal structure, the mol-ecules B are linked by inter-molecular N-H⋯O hydrogen bonds into a zigzag chain along the c axis, while the mol-ecules A and C are linked together via an N-H⋯O hydrogen bond into a dimer. Adjacent dimers are further connected by N-H⋯N hydrogen bonds into a three-dimensional network. Weak C-H⋯O and C-H⋯π inter-actions are also observed.

| S-EPMC3200924 | biostudies-literature

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

Project description:The title mol-ecule, C(16)H(16)O(5), is twisted; the dihedral angle between the furan and 3,4,5-trimeth-oxy-phenyl rings is 12.14?(13)°. The two meth-oxy groups at the meta positions of the benzene ring are close to being coplanar with the ring [C-O-C-C = -0.6?(3) and 1.4?(3)°], whereas the third meth-oxy group, at the para position, is (+)-anti-clinal with respect to the benzene ring [C-O-C-C = 104.9?(2)°]. In the crystal, mol-ecules are linked by weak C-H?O bonds to stack along the b axis and further C-H?O inter-actions consolidate the structure.

| S-EPMC3011481 | biostudies-literature

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