Browse
Submit Data
Databases
API
Help

Dataset Information

33 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: In the title compound, C(16)H(15)BrO(4)S, the thio-phene ring is not coplanar with the benzene ring; the dihedral angle between the two planes is 11.08?(12)°. The crystal structure is characterized by C-H?O inter-actions. Weak intra-molecular C-H?O hydrogen bonds also occur.

SUBMITTER: Sunitha K

PROVIDER: S-EPMC3254417 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Sunitha K K Devarajegowda H C HC Al-Eryani Waleed Fadl Ali WF Prasad Y Rajendra YR Kumar A Uma Mahesh AU

Acta crystallographica. Section E, Structure reports online 20111210 Pt 1

In the title compound, C(16)H(15)BrO(4)S, the thio-phene ring is not coplanar with the benzene ring; the dihedral angle between the two planes is 11.08 (12)°. The crystal structure is characterized by C-H⋯O inter-actions. Weak intra-molecular C-H⋯O hydrogen bonds also occur. ...[more]

PMID: 22259562

Similar Datasets

(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

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

Project description:In the title mol-ecule, C(16)H(15)ClO(4)S, the chloro-thio-phene and trimeth-oxy-phenyl rings make a dihedral angle of 31.12?(5)°. The C=C double bond exhibits an E conformation. In the crystal, C-H?O inter-actions generate bifurcated bonds, linking the mol-ecules into chains along the b axis.

| S-EPMC3213527 | biostudies-literature

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

Project description:In the title compound, C(16)H(15)BrO(4)S, the dihedral angle between the thio-phene and benzene rings is 13.08 (16)°. The C atoms of the meta meth-oxy groups of the substituted benzene ring lie close to the plane of the ring [displacements = 0.049 (5) and -0.022 (4) Å], whereas the para-C atom is significantly displaced [-1.052 (4) Å]. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, forming C(11) chains propagating in [100].

| S-EPMC3239100 | biostudies-literature

Crystal structures of (2E)-1-(3-bromo-thio-phen-2-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-one and (2E)-1-(3-bromo-thio-phen-2-yl)-3-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the mol-ecules of the title compounds, (2E)-1-(3-bromo-thio-phen-2-yl)-3-(2-meth-oxy-phen-yl)prop-2-en-1-one, C14H11BrO2S, (I), which crystallizes in the space group P-1 with four independent mol-ecules in the asymmetric unit (Z' = 8), and (2E)-1-(3-bromo-thio-phen-2-yl)-3-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one, C15H13BrO3S, (II), which crystallizes with Z' = 8 in the space group I2/a, the non-H atoms are nearly coplanar. The mol-ecules of (I) pack with inversion symmetry stacked diagonally along the a-axis direction. Weak C-H?Br intra-molecular inter-actions in each of the four mol-ecules in the asymmetric unit are observed. In (II), weak C-H?O, bifurcated three-center inter-molecular inter-actions forming dimers along with weak C-H?? and ?-? stacking inter-actions are observed, linking the mol-ecules into sheets along [001]. A weak C-H?Br intra-molecular inter-action is also present. There are no classical hydrogen bonds present in either structure.

| S-EPMC4571368 | 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⋯π inter-actions.

| S-EPMC3344577 | biostudies-literature

(2E)-3-(2-Bromo-phen-yl)-1-(5-bromo-thio-phen-2-yl)prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C13H8Br2OS, contains two mol-ecules, in which the dihedral angles between the thio-phene and benzene rings are 10.5 (3) and 33.2 (4)°. There are no significant directional inter-actions in the crystal.

| S-EPMC3589032 | 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

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

Project description:In the title compound, C(16)H(13)BrO(2), two benzene rings form a dihedral angle of 44.3?(9)°. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains propagating in [010]. The crystal packing also exhibits short Br?Br contacts of 3.4787?(8)?Å. A comparison of the DFT-optimized gas-phase mol-ecular geometry with that in the crystal structure revealed only small differences.

| S-EPMC3006708 | biostudies-literature

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

Project description:In the title compound, C(16)H(15)IO(4)S, the dihedral angle between the thio-phene and benzene rings is 11.50?(2)°. The methoxy O atoms deviate by 0.0060?(2), -0.1319?(2) and 0.0426?(2)?Å from the phenyl ring plane. The crystal packing features C-H?O hydrogen bonds, which link the molecules into C(11) chains propagating in [100xxx].

| S-EPMC3470267 | biostudies-literature

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

Project description:The mol-ecule of the title compound, C(17)H(18)O(3)S, is essentially planar: the phenyl and thio-phene rings form a dihedral angle of 2.79?(10)° and they are inclined to the central propenone unit by 6.20?(15) and 4.78?(15)°, respectively. In the crystal, mol-ecules are connected into dimers via pairs of C-H?O inter-actions, generating R(2) (2)(14) motifs. ?-? stacking inter-actions between the thio-phene rings also occur, with a centroid-centroid distance of 3.8062?(12)?Å.

| S-EPMC3007254 | 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