Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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].

SUBMITTER: Asad M

PROVIDER: S-EPMC3009251 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Asad Mohammad M Oo Chuan-Wei CW Osman Hasnah H Quah Ching Kheng CK Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20101031 Pt 11

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-mole ...[more]

PMID: 21589179

Similar Datasets

3-[5-(2,4-Dichloro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-4-hy-droxy-2H-chromen-2-one.

Project description:In the title compound, C(24)H(16)Cl(2)N(2)O(3), the chromene ring system is almost planar, with a maximum deviation of 0.042?(1)?Å. It makes dihedral angles of 3.72?(6), 73.37?(5) and 12.00?(5)° with the dihydro-pyrazole, benzene and phenyl rings, respectively. An intra-molecular O-H?N hydrogen bond forms an S(6) ring motif. In the crystal, mol-ecules are linked via C-H?O inter-actions, forming an infinite chain along the a axis. The crystal packing is further stabilized by a ?-? stacking inter-action [centroid-centroid distance = 3.5471?(7)?Å] and a Cl?Cl short contact [Cl?Cl = 3.214?(1)?Å].

| S-EPMC3051483 | biostudies-literature

(E)-3-(4-Chloro-phen-yl)-1-(5-hy-droxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(20)H(17)ClO(3), each having an E configuration about the -C=C- bond. The dihedral angles between the two benzene rings in the two mol-ecules are 7.17 (11) and 9.82 (11)°. In both mol-ecules, the hy-droxy group is involved in an intra-molecular O-H⋯O hydrogen bond.

| S-EPMC3274975 | biostudies-literature

(E)-1-(5-Hy-droxy-2,2-dimethyl-2H-chromen-6-yl)-3-(3,4,5-trimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:The title compound, C(23)H(24)O(6), crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angles between the benzopyran ring and the ?,?-unsaturated ketone unit and between the ?,?-unsaturated ketone group and the benzene ring are 9.4?(10) and 12.96?(13)°, respectively, in mol-ecule A and 1.40?(17) and 4.44?(17)°, respectively, in mol-ecule B. 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 = 6.2?(3) and -1.4?(3)° in mol-ecule A and -4.2?(4) and 3.7?(3)° in mol-ecule B], whereas the third meth-oxy group, at the para position, is (+)-anti-clinal with respect to the benzene ring [C-O-C-C = 81.7?(3)°] in mol-ecule A and is (-)-synclinal with respect to the benzene ring [C-O-C-C = -103.2?(3)°] in mol-ecule B. In both independent mol-ecules, the hy-droxy group is involved in an intra-molecular O-H?O hydrogen bond.

| S-EPMC3089353 | 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

1-(5-Hy-droxy-2,2,8,8-tetra-methyl-2H,8H-pyrano[2,3-f]chromen-6-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the biologically active title compound, C26H26O5, the pyran ring of the chromene unit adopts a half-chair conformation. The C=C double bond of the propenone unit exhibits a trans conformation and the carbonyl group is syn conformation to the double bond. The dihedral angle between the benzene ring and the benzopyran-one moiety is 31.54?(4)°. The mol-ecular structure is stabilized by an intra-molecular C=O?H-O hydrogen bond.

| S-EPMC3629519 | biostudies-literature

4-Hy-droxy-3-[(E)-3-phenyl-prop-2-eno-yl]-2H-chromen-2-one.

Project description:In the title mol-ecule, C(18)H(12)O(4), the phenyl ring is twisted by 23.2?(1)° from the mean plane of the chromene system. In the crystal, weak inter-molecular C-H?O hydrogen bonds link mol-ecules into zigzag chains extending in the [010] direction. An intra-molecular O-H?O hydrogen bond is also present.

| S-EPMC3213638 | biostudies-literature

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

(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

4-Hy-droxy-3-[(4-hy-droxy-2-oxo-2H-3-chromen-yl)(3-thien-yl)meth-yl]-2H-chromen-2-one.

Project description:The whole mol-ecule of the title compound, C(23)H(14)O(6)S, is disordered over two sets of sites with refined occupancies of 0.8733?(12):0.1267?(12). The dihedral angle between the mean planes through the chromene ring systems is 56.31?(5) and 55.2?(3)° for the major and minor components, respectively. In both components, a pair of intra-molecular O-H?O inter-actions generate rings of S(8) graph-set motif. In the crystal, the mol-ecules are linked by inter-molecular C-H?O inter-actions, forming chains along the b axis. The structure is further stabilized by ?-? inter-actions with centroid-centroid distances of 3.594?(2) and 3.608?(5)?Å.

| S-EPMC3089123 | biostudies-literature

1-{(1Z)-1-[3-(2,4-Dichloro-phen-oxy)prop-oxy]-1-(2,4-difluoro-phen-yl)prop-1-en-2-yl}-1H-1,2,4-triazole.

Project description:In the title compound, C(20)H(17)Cl(2)F(2)N(3)O(2), the triazole ring makes dihedral angles of 28.0?(3) and 72.5?(2)° with the 2,4-dichloro-pheny and 2,4-difluoro-phenyl rings, respectively, and the mol-ecule adopts a Z-conformation about the C=C double bond. In the crystal, C-H?O and C-H?N hydrogen bonds link the mol-ecules.

| S-EPMC3379359 | 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