Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-1-(4-Benzhydrylpiperazin-1-yl)-3-(3,4-dieth-oxy-phen-yl)prop-2-en-1-one ethanol monosolvate.

ABSTRACT: In the title compound, C(30)H(34)N(2)O(3)·C(2)H(6)O, the piperazine ring adopts a chair conformation and the ethene bond exhibits an E conformation. In the crystal, the two components are linked by an O-H?O hydrogen bond.

SUBMITTER: Zhong Y

PROVIDER: S-EPMC3247394 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-1-(4-Benzhydrylpiperazin-1-yl)-3-(3,4-dieth-oxy-phen-yl)prop-2-en-1-one ethanol monosolvate.

Zhong Yan Y Wu Bin B

Acta crystallographica. Section E, Structure reports online 20111022 Pt 11

In the title compound, C(30)H(34)N(2)O(3)·C(2)H(6)O, the piperazine ring adopts a chair conformation and the ethene bond exhibits an E conformation. In the crystal, the two components are linked by an O-H⋯O hydrogen bond. ...[more]

PMID: 22220012

Similar Datasets

(E)-1-{4-[Bis(4-meth-oxy-phen-yl)meth-yl]piperazin-1-yl}-3-(3,4-dieth-oxy-phen-yl)prop-2-en-1-one ethanol disolvate.

Project description:The asymmetric unit of the title compound, C(32)H(38)N(2)O(5)·2C(2)H(6)O, contains one main mol-ecule and two solvent mol-ecules, which inter-act via inter-molecular O-H⋯O hydrogen bonds. The piperazine ring adopts a chair conformation. The crystal packing exhibits weak inter-molecular C-H⋯O hydrogen bonds and voids of 31 Å(3).

| S-EPMC3274991 | biostudies-literature

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

Project description:The title compound, C(19)H(20)O(5), is approximately planar; the dihedral angle between the benzene rings is 3.82?(8)°, and the central propenone C(=O)-C=C plane makes dihedral angles of 1.95?(10) and 3.17?(11)° with the two benzene rings. In the crystal structure, intra- and inter-molecular C-H?O hydrogen bonds are observed.

| S-EPMC3009186 | biostudies-literature

(E)-3-(3,4-Di-fluoro-phen-yl)-1-(3,4-di-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C17H14F2O3, the dihedral angle between the benzene rings is 20.56 (8)° and the H atoms at the central propenone group are trans configured. One of the F atoms is disordered over two positions (occupancy ratio 0.57:0.43) and was refined using a split model. In the crystal, the molecules are linked into centrosymmetrical dimers and are further connected into a three-dimensional network via weak C-H⋯O interactions.

| S-EPMC3685099 | biostudies-literature

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

Project description:The mol-ecular structure of the title compound, C(17)H(15)BrO(3), consists of a bromo-phenyl and a 3,4-dimeth-oxy-phenyl group linked through a prop-2-en-1-one spacer. The C=C double bond displays an E conformation, while the carbonyl group shows an S-cis conformation relative to the double bond.

| S-EPMC3297934 | biostudies-literature

1-(3,4-Di-meth-oxy-phen-yl)-3-phenyl-prop-2-en-1-one.

Project description:In the title compound, C17H16O3, the dihedral angle between the mean planes of the benzene rings is 57.1 (1)°. The mean plane of the ketone group is twisted by 10.0 (5)° from that of the di-meth-oxy-phenyl ring. The two di-meth-oxy-phenyl groups are twisted slighly from the mean plane of the phenyl ring, with C-O-C-C torsion angles of 6.4 (2) and -7.9 (2)° [r.m.s. deviations = 0.15 (3) and 0.18 (3) Å for the two methoxy C atoms]. In the crystal, weak centroid-centroid π-π stacking inter-actions, with inter-centroid distances of 3.8939 (11) and 3.9430 (10) Å are observed.

| S-EPMC3998479 | biostudies-literature

(E)-1-(3,4-Dimeth-oxy-phen-yl)-3-[4-(methyl-sulfan-yl)phen-yl]prop-2-en-1-one.

Project description:In the title compound, C(18)H(18)O(3)S, the C=C double bond exists in an E configuration and the dihedral angle between the two benzene rings is 11.74 (8)°. In the crystal, mol-ecules are linked into a three-dimensional network by C-H⋯O hydrogen bonds. The crystal structure is also stabilized by weak C-H⋯π inter-actions.

| S-EPMC3200737 | 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

(Z)-3-(3,4-Dimeth-oxy-phen-yl)-3-(4-fluoro-phen-yl)-1-morpholino-prop-2-en-1-one.

Project description:The title compound, C(21)H(22)FNO(4), is an isomer of flumorph (systematic name 4-[3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-2-propenyl]morpholine), which was developed by Shenyang research institute of chemical industry and used as fungicide. The mol-ecule adopts a Z configuration about the C=C double bond. The dihedral angle between the two benzene rings is 73.45?(11)°.

| S-EPMC3151755 | 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

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

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