Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-1-(2,5-Dimethyl-3-thien-yl)-3-(2-hy-droxy-phen-yl)prop-2-en-1-one.

ABSTRACT: In the title compound, C(15)H(14)O(2)S, the dihedral angle between the aromatic rings is 8.46 -(8)°. The central enone group is planar (r.m.s. deviation = 0.0267 Å) and is oriented at a dihedral angle of 1.20 (9)° with respect to the benzene ring and at 8.27 (9)° with respect to the thio-phene group. In the crystal, the mol-ecules are linked into polymeric chains extending along the b axis due to inter-molecular O-H⋯O hydrogen bonding. An S(6) ring motif is formed due to a short intra-molecular C-H⋯O contact. C-H⋯π inter-actions involving a methyl group of the 2,5-dimethyl-thienyl group and the benzene ring are present. π-π inter-actions between the centroids of the benzene and heterocyclic rings [3.7691 (9) Å] also occur.

SUBMITTER: Asiri AM

PROVIDER: S-EPMC3007990 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

(2E)-3-[4-(Dimethyl-amino)-phen-yl]-1-(2,5-dimethyl-3-thien-yl)prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(17)H(19)NOS, contains two independent mol-ecules which differ in the dihedral angles between the five- and six-membered rings [12.52?(10) and 4.63?(11)°]. Weak inter-molecular C-H?O hydrogen bonds link the two independent mol-ecules into pseudocentrosymmetric dimers. In one mol-ecule, the O atom of the carbonyl group is disordered over two positions in a 0.699?(4):0.301?(4) ratio.

| S-EPMC3008074 | biostudies-literature

(E)-1-(2,5-Dichloro-3-thien-yl)-3-[4-(dimethyl-amino)phen-yl]prop-2-en-1-one.

Project description:In the title compound, C(15)H(13)Cl(2)NOS, the benzene and thio-phene rings make a dihedral angle of 10.8?(1)°. The dimethyl-amino substituent and the ?,?-unsaturated carbonyl group are almost coplanar with respect to the aromatic ring, forming dihedral angles of 4.73?(3)° and 5.0?(2)°, respectively. In the crystal structure, mol-ecules are connected into two-dimensional layers by weak C-H?Cl hydrogen bonds and C-Cl?O [Cl?O = 3.073?(2)?Å] inter-actions. These layers are stacked with short C(meth-yl)-H?? contacts betweeen the layers.

| S-EPMC2979294 | biostudies-literature

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

Project description:In the title compound, C(18)H(20)O(4)S, the thio-phene and benzene rings are oriented at a dihedral angle of 10.83?(11)°. The central chain makes dihedral angles of 1.86?(13) and 9.25?(12)° with the benzene and thio-phene rings, respectively. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O inter-actions. ?-? inter-actions are also observed between the benzene rings with a centroid-centroid distance of 3.6832?(12)?Å. The slippage between the benzene rings is 0.956?Å.

| S-EPMC3007317 | biostudies-literature

(E)-1-(5-Bromo-2-hy-droxy-phen-yl)-3-[4-(dimethyl-amino)-phen-yl]prop-2-en-1-one.

Project description:In the title compound, C(17)H(16)BrNO(2), the two benzene rings make a dihedral angle of 7.4?(3)°; the hy-droxy group links to the carbonyl group via an intra-molecular O-H?O hydrogen bond. In the crystal, weak C-H?O inter-actions link the mol-ecules into a supra-molecular chain running along the c axis.

| S-EPMC3344563 | 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-(2,5-Dichloro-3-thien-yl)-3-(3,4-dimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(12)Cl(2)O(3)S, the prop-2-en-1-one (enone) fragment is almost planar [C-C-C-O = 2.2?(4)°] and it subtends dihedral angles of 11.9?(2) and 11.0?(2)° with the thio-phene and benzene rings, respectively. The dihedral angle between the aromatic rings is 3.47?(16)°. In the crystal, weak C-H?O and C-H?Cl inter-actions link the mol-ecules, leading to R(2) (2)(14), R(2) (2)(24) and C(11) supra-molecular motifs occurring within the three-dimensional network. Weak aromatic ?-? stacking [centroid-centroid separations = 3.6823?(15) and 3.8722?(15)?Å] may also help to consolidate the packing.

| S-EPMC2983303 | 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

(E)-3-Dimethyl-amino-1-(2,5-dimethyl-thio-phen-3-yl)prop-2-en-1-one.

Project description:In the title compound, C(11)H(15)NOS, the 3-(dimethyl-amino)-prop-2-en-1-one unit is approximately planar [maximum deviation = 0.0975?(14)?Å] and its mean plane of seven non-H atoms makes a dihedral angle of 6.96?(10)° with the thio-phene ring. In the crystal, mol-ecules are linked by pairs of C-H?O hydrogen bonds into inversion dimers with R(2) (2)(14) ring motifs. The dimers are stacked along the c axis through C-H?? inter-actions. The two methyl groups, attached to the thio-phene ring and the amino N atom, are each disordered over two orientations, with site-occupancy ratios of 0.59?(4):0.41?(4) and 0.74?(4):0.26?(4), respectively.

| S-EPMC3379305 | biostudies-literature

(2E)-1-(2,5-Dimethyl-3-thien-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(16)H(16)O(2)S, the central propenone group is almost planar (r.m.s. deviation = 0.009?Å) and subtends dihedral angles of 8.55?(8) and 16.22?(8)° to the 2-meth-oxy-phenyl and 2,5-dimethyl-thio-phene residues, respectively. The dihedral angle between the ring systems is 23.47?(5)°. In the crystal, mol-ecules are linked by weak C-H?? inter-actions and aromatic ?-? stacking [phenyl ring centroid-centroid separation = 3.6418?(11)?Å; thio-phene-thio-phene ring separation = 3.8727?(9)?Å].

| S-EPMC3008090 | biostudies-other

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