Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-1-(2,4-Dihy-droxy-phen-yl)-3-(4-hydroxy-phen-yl)prop-2-en-1-one monohydrate.

ABSTRACT: In the title compound, C(15)H(12)O(4)·H(2)O, the two benzene rings are not coplanar, making a dihedral angle of 7.24 (16)°. An intra-molecular hy-droxy-carbonyl O-H⋯O hydrogen bond occurs. In the crystal, four inter-molecular O-H⋯O hydrogen bonds involving the hy-droxy residues, the carbonyl group and the water mol-ecule lead to the formation of a three-dimensional network. The supra-molecular structure is further stabilized by weak C-H⋯O inter-actions.

SUBMITTER: Wang JG

PROVIDER: S-EPMC3052009 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

(2,4-Dihy-droxy-6-meth-oxy-phen-yl)(3,5-dihy-droxy-phen-yl)methanone monohydrate.

Project description:The title benzophenone compound, C(14)H(12)O(6)·H(2)O, was isolated from the bark of Garcinia hombroniana Pierre (Guttiferae). The mol-ecule is twisted, the dihedral angle between the two benzene rings being 59.13?(7)°. The meth-oxy group is approximately coplanar with the attached benzene ring, with a C-O-C-C torsion angle of 1.91?(18)°. The water mol-ecule is disordered over two positions in a 0.555?(19):0.445?(19) ratio. An intra-molecular O-H?O hydrogen bond generates an S(6) ring motif. The crystal structure is stabilized by inter-molecular O-H?O hydrogen bonds. These inter-actions link the mol-ecules into sheets parallel to the ac plane. The sheets are stacked along the b axis by ?-? inter-actions, with centroid-centroid distances of 3.6219?(7)?Å. A weak O-H?? inter-action was also noted.

| S-EPMC3201278 | biostudies-other

1-(2,4-Dichloro-phen-yl)-3-(4-methyl-phen-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title compound, C(16)H(12)Cl(2)O, adopts an E configuration. The dihedral angle between the two benzene rings is 42.09?(5)°. In the crystal structure, mol-ecules are linked into a three-dimensional framework by weak C-H?O inter-actions and by C-H?? inter-actions involving the methyl-phenyl ring.

| S-EPMC2961235 | biostudies-literature

3-[(E)-3-(2,4-Dichloro-phen-yl)prop-2-en-oyl]-4-hy-droxy-2H-chromen-2-one.

Project description:In the title compound, C(18)H(10)Cl(2)O(4), the chromen-2-one ring system is almost planar [maximum deviation = 0.028?(1)?Å] and is inclined at an angle of 16.35?(4)° with respect to the benzene ring. The C=C bond has an E configuration. The mol-ecular conformation is stabilized by an almost symmetric intra-molecular O?H?O hydrogen bond and a C-H?O inter-action, both of which form S(6) ring motifs. In the crystal structure, mol-ecules are linked into sheets lying parallel to (100) via inter-molecular C-H?O hydrogen bonds. The crystal packing is further consolidated by ?-? stacking inter-actions [centroid-to-centroid separation = 3.6615?(6)?Å].

| S-EPMC3009251 | biostudies-literature

(E)-3-(2-Chloro-phen-yl)-1-(2,4-dichloro-phen-yl)prop-2-en-1-one.

Project description:In the title chalcone derivative, C(15)H(9)Cl(3)O, the dihedral angle between the 2-chloro-phenyl and 2,4-dichloro-phenyl rings is 41.79?(14)°. Weak C-H?O and C-H?Cl intra-molecular inter-actions involving the enone unit generate S(5) ring motifs. In the crystal structure, the mol-ecules are arranged in a head-to-tail manner along the a axis. These chains are stacked along the b axis.

| S-EPMC2961590 | biostudies-literature

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

Project description:The title compound, C(15)H(11)Cl(2)NO, is approximately planar (r.m.s. deviation = 0.062?Å) and contains a single C=C double bond in a trans (E) configuration. The crystal packing is stabilized by intermolecular N-H?N and N-H?O inter-molecular hydrogen bonding.

| S-EPMC3152147 | biostudies-literature

The chalcone derivative (E)-1-(4-fluoro-phen-yl)-3-(4-hy-droxy-3-meth-oxy-phen-yl)prop-2-en-1-one monohydrate.

Project description:The title compound, C16H13FO3·H2O, has a cis disposition of the carbonyl and olefin bonds about the enone single bond. The arene rings are inclined to one another by 10.05?(6)?Å. In the crystal, mol-ecules are linked via O-H?O hydrogen bonds involving the water mol-ecules, forming loops which are, in turn, linked via O-H.·O and C-H?F hydrogen bonds, forming sheets lying parallel to (103). These networks are linked via ?-? inter-actions [centroid-centroid distance = 3.641?(1)?Å] involving inversion-related 4-fluoro-phenyl and 4-hy-droxy-3-meth-oxy-phenyl rings.

| S-EPMC3629610 | biostudies-literature

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

Project description:The title compound, C(17)H(14)F(2)O(3), is approximately planar, the dihedral angle between the rings being 5.46?(2)°. The H atoms of the central propenone group are trans. The crystal structure is stabilized by inter-molecular C-H?F hydrogen bonds.

| S-EPMC2983274 | 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)-3-(4-Chloro-phen-yl)-1-(4-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(11)ClO(2), the dihedral angle between the mean planes of the chloro-benzene and hy-droxy-benzene rings is 6.5?(6)°. The mean plane of the prop-2-en-1-one group makes an angle of 18.0?(1)° with the hy-droxy-phenyl ring and 11.5?(1)° with the chloro-phenyl ring. The crystal packing is stabilized by inter-molecular O-H?O hydrogen bonds, weak C-H?O, C-H?? and ?-? stacking inter-actions [centroid-centroid distances = 3.7771?(7) and 3.6917?(7)?Å].

| S-EPMC3099984 | biostudies-literature

(2E)-1-(3,4-Dichloro-phen-yl)-3-(2-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(10)Cl(2)O(2), the dihedral angle between the mean planes of the two benzene rings is 7.7?(6)°. The crystal packing is influenced by O-H?O hydrogen bonds, which form chains along [010]. Weak ?-? stacking inter-actions [centroid-centroid distance = 3.6697?(13)?Å] are observed, which may contribute to the crystal packing stability.

| S-EPMC3275046 | 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