Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-1-(2-Hy-droxy-6-meth-oxy-phen-yl)-3-(2,4,6-tri-meth-oxy-phen-yl)prop-2-en-1-one.

ABSTRACT: In the title mol-ecule, C19H20O6, the conformation about the C=C bond of the central enone group is E. The dihedral angle formed by the benzene rings is 11.6?(2)°. The hy-droxy group is involved in an intra-molecular O-H?O hydrogen bond. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into chains along [010].

SUBMITTER: Koh D

PROVIDER: S-EPMC3885064 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-1-(2-Hy-droxy-6-meth-oxy-phen-yl)-3-(2,4,6-tri-meth-oxy-phen-yl)prop-2-en-1-one.

Koh Dongsoo D

Acta crystallographica. Section E, Structure reports online 20131123 Pt 12

In the title mol-ecule, C19H20O6, the conformation about the C=C bond of the central enone group is E. The dihedral angle formed by the benzene rings is 11.6 (2)°. The hy-droxy group is involved in an intra-molecular O-H⋯O hydrogen bond. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into chains along [010]. ...[more]

PMID: 24454240

Similar Datasets

Crystal structure of (<i>E</i>)-3-(2-hy-droxy-4-methyl-phen-yl)-1-(2,4,6-tri-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:The title chalcone derivative, C19H20O5, adopts a trans configuration with respect to the olefinic C=C double bond. The 2-hy-droxy-4-methyl-phenyl ring is coplanar with the attached enone bridge [torsion angle = -179.96?(14)°], where this plane is nearly perpendicular to the 2,4,6-tri-meth-oxy-phenyl ring [dihedral angle = 75.81?(8)°]. In the crystal, mol-ecules are linked into chains propagating along [010] by an O-H?O hydrogen bond. These chains are further connected into centrosymmetric dimer chains via weak C-H?O inter-actions. The conformations of related chalcone derivatives are surveyed and all of these structures adopt a skeleton with two almost orthogonal aromatic rings.

| S-EPMC6727044 | biostudies-literature

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

Project description:In the title compound, C16H14O4, there is an intra-molecular O-H?O hydrogen bond. The benzene rings are inclined to one another by 13.89?(9)°. The prop-2-en-1-one group is twisted slightly, the O=C-Car-Car (ar = aromatic) and C=C-C=O torsion angles being -10.4?(3) and -7.4?(3)°, respectively. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, forming chains along [100]. These chains are further linked by O-H?O hydrogen bonds, forming corrugated sheets lying parallel to (010). There are C-H?? inter-actions present within the sheets.

| S-EPMC4011235 | biostudies-literature

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

Project description:There are two crystallograpically independent mol-ecules in the asymmetric unit of the title heteroaryl chalcone derivative, C(16)H(16)O(4)S, with slightly different conformations. The thienyl ring of one mol-ecule is disordered over two positions, with a refined site-occupancy ratio of 0.713?(5):0.287?(5). The mol-ecules are twisted: the dihedral angle between the thienyl and benzene rings is 9.72?(19)° in the ordered mol-ecule, and 3.8?(4) and 2.1?(8)° for the major and minor components, respectively, in the disordered mol-ecule. In both mol-ecules, all three substituted meth-oxy groups are coplanar with the benzene ring to which they are attached. In each mol-ecule, a weak intra-molecular C-H?O inter-action generates an S(6) ring motif. In the crystal structure, adjacent mol-ecules are linked into a three-dimensional network by weak C-H?O inter-actions.

| S-EPMC3247464 | biostudies-literature

(E)-1-[2-Hy-droxy-4,6-bis-(meth-oxy-meth-oxy)phen-yl]-3-[3-meth-oxy-4-(meth-oxy-meth-oxy)phen-yl]prop-2-en-1-one.

Project description:The title compound, C(22)H(26)O(9), crystallizes with two independent mol-ecules in the asymmetric unit in which the dihedral angles between the two benzene rings are 21.4?(2) and 5.1?(2)°. An intra-molecular O-H?O hydrogen bond occurs in each mol-ecule. Inter-molecular C-H?O hydrogen bonds stabilize the crystal structure.

| S-EPMC3247344 | biostudies-literature

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

Project description:The mol-ecule of the title compound, C(17)H(16)O(3), exists in the E conformation with respect to the central C=C bond, is almost planar(r.m.s. deviation = 0.003?Å) and has an intra-molecular O-H?O hydrogen bond, which generates an S(6) ring. In the crystal, mol-ecules are linked by C-H?O inter-actions.

| S-EPMC3100019 | biostudies-literature

Crystal structure of (E)-1-(1-hy-droxy-naphthalen-2-yl)-3-(2,3,4-tri-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:The title compound, C22H20O5, is composed of a hy-droxy-naphthyl ring and a tri-meth-oxy-phenyl ring [the planes of which are inclined to one another by 21.61?(10)°] bridged by an unsaturated prop-2-en-1-one group. The mean plane of the prop-2-en-1-one group [-C(=O)-C=C-] is inclined to that of the naphthyl system and benzene rings by 3.77?(14) and 18.01?(16)°, respectively. There is an intra-molecular O-H?O hydrogen bond present forming an S(6) ring motif. In the crystal, inversion-related mol-ecules are linked by a slipped-parallel ?-? inter-action [inter-centroid distance = 3.8942?(13)?Å, inter-planar distance = 3.478?(9)?Å and slippage = 1.751?Å], and stack along the [101] direction. There are no other significant inter-molecular inter-actions present.

| S-EPMC4571423 | biostudies-literature

(E)-1-[2-Hy-droxy-4,6-bis-(meth-oxy-meth-oxy)phen-yl]-3-phenyl-prop-2-en-1-one.

Project description:The title compound, C19H20O6, consists of a tetra-substituted benzene ring with one substituent being an ?,?-unsaturated cinnamoyl group, which forms an extended conjugated system in the mol-ecule. In addition, two meth-oxy-meth-oxy and one hy-droxy group are bonded to the central benzene ring. The dihedral angle between eh rings is 10.22?(10)°. An intra-molecular hydrogen bond is observed between the hy-droxy group and the carbonyl O atom. One of the meth-oxy-meth-oxy substituents is conformationally disordered over two sets of sites with site-occupation factors of 0.831?(3) and 0.169?(3).

| S-EPMC3648248 | biostudies-literature

(2E)-1-(2-Hy-droxy-5-methyl-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(17)H(16)O(3), the dihedral angle between the aromatic rings is 4.59?(7)° and an intra-molecular O-H?O hydrogen bond generates an S(6) ring. In the crystal, adjacent mol-ecules are linked by C-H?O hydrogen bonds, leading to the formation of [001] supra-molecular chains. Weak C-H?? inter-actions consolidate the packing.

| S-EPMC3089145 | biostudies-literature

(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

3-(2-Chloro-3-hy-droxy-4-meth-oxy-phen-yl)-1-(4,5-dimeth-oxy-2-methyl-phen-yl)prop-2-en-1-one.

Project description:The title compound, C(19)H(19)ClO(5), is a chloro derivative of a biologically significant chalcone family. The mean plane of the two substituted benzene rings are twisted by 55.33?(8)° with respect to each other. An intra-molecular C-H?Cl hydrogen bond generates an S(5) graph-set motif. In the crystal, a bifurcated O-H?(O,O) hydrogen bond leads to an R(1) (2)(5) graph-set motif and to the formation of zigzag chains propagating along the c-axis direction. A weak ?-? inter-action involving the methyl-phenyl rings [centroid-centroid distance = 3.8185?(10)?Å] and C-H?? inter-actions also occur.

| S-EPMC3470302 | 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