Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-3-[4-(Pent-yloxy)phen-yl]-1-phenyl-prop-2-en-1-one.

ABSTRACT: The title compound, C(20)H(22)O(2), crystallizes with two independent mol-ecules in the asymmetric unit. In each mol-ecule, all the non-H atoms lie in a common plane (r.m.s. deviations of 0.098 and 0.079?Å). There is a ?-? stacking inter-action in the crystal structure. The central aromatic rings of the two mol-ecules, which are stacked head-to-tail one above the other, are separated by centroid-to-centroid distances of 3.872?(13) and 3.999?(10)?Å.

SUBMITTER: Abbas A

PROVIDER: S-EPMC2969684 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-3-[4-(Pent-yloxy)phen-yl]-1-phenyl-prop-2-en-1-one.

Abbas Asghar A Khawar Rauf M M Bolte Michael M Hasan Aurangzeb A

Acta crystallographica. Section E, Structure reports online 20090514 Pt 6

The title compound, C(20)H(22)O(2), crystallizes with two independent mol-ecules in the asymmetric unit. In each mol-ecule, all the non-H atoms lie in a common plane (r.m.s. deviations of 0.098 and 0.079 Å). There is a π-π stacking inter-action in the crystal structure. The central aromatic rings of the two mol-ecules, which are stacked head-to-tail one above the other, are separated by centroid-to-centroid distances of 3.872 (13) and 3.999 (10) Å. ...[more]

PMID: 21583142

Similar Datasets

(E)-3-[4-(Hex-yloxy)phen-yl]-1-(2-hydroxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(21)H(24)O(3), the conformation of the enone group is s-cis. The benzene rings are inclined at an angle of 7.9?(1)°. The alk-oxy tail is planar, with a maximum deviation from the least-squares plane of 0.009?(2)?Å, and adopts a trans conformation throughout. An intra-molecular O-H?O inter-action between the keto and hydr-oxy groups forms S(6) ring motifs. In the crystal, mol-ecules are arranged in a head-to-tail manner down the a axis and are subsequently stacked along the b axis, forming mol-ecular sheets parallel to the ab plane. The crystal structure is further stabilized by weak C-H?? inter-actions and short C?O [3.376?(2)?Å] contacts.

| S-EPMC2969631 | biostudies-literature

(E)-3-[4-(Hex-yloxy)phen-yl]-1-(4-hydroxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(21)H(24)O(3), the enone group adopts an s-cis conformation. The planes of the aromatic rings are inclined at an angle of 6.1?(1)°. The alk-oxy tail is not linear, with the maximum deviation from the least-squares plane being 0.375?(2)?Å. Mol-ecules are connected into extended chains along the a axis through O-H?O(carbon-yl) hydrogen bonds and are inter-linked via C-H?O inter-actions to form a two-dimensional array parallel to the ab plane.

| S-EPMC2969694 | biostudies-literature

(E)-3-[4-(Dec-yloxy)phen-yl]-1-(4-hydroxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(25)H(32)O(3), the enone group adopts an s-cis conformation. The alk-oxy unit is nearly planar and is in a trans conformation. The two benzene rings make a dihedral angle of 18.87?(9)°. In the crystal structure, mol-ecules are linked into chains running along the a axis by inter-molecular O-H?O hydrogen bonds involving the hydr-oxy and keto groups. The chains are crosslinked along the b axis via C-H?O hydrogen bonds, forming a two-dimensional network parallel to the ab plane.

| S-EPMC2977771 | biostudies-literature

(E)-1-[4-(Hex-yloxy)phen-yl]-3-(2-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(21)H(24)O(3), the enone moiety adopts an s-cis conformation and the dihedral angle between the benzene rings is 12.89?(6)°. The hex-yloxy tail adopts an extended conformation. In the crystal, inversion dimers are linked by pairs of O-H?O hydrogen bonds and pairs of C-H?O inter-actions, forming two R(2) (2)(7) and one R(2) (2)(10) loops. The dimers are then arranged into sheets lying parallel to (201) and weak C-H?? inter-actions consolidate the packing.

| S-EPMC3470257 | biostudies-literature

(2E)-3-[3-(Benz-yloxy)phen-yl]-1-(2-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(22)H(18)O(3), an intra-molecular O-H?O hydrogen bond stabilizes the mol-ecular structure, forming an S(6) ring motif. The central benzene ring forms a dihedral angle of 64.74?(5)° with the phenyl ring and a dihedral angle of 5.58?(5)° with the terminal benzene ring. In the crystal, mol-ecules are linked into columns along the a axis via inter-molecular C-H?O hydrogen bonds. C-H?? inter-actions involving the centroid of the hy-droxy-substituted benzene ring further stabilize the crystal structure.

| S-EPMC3120523 | biostudies-literature

(E)-1-[4-(Hex-yloxy)phen-yl]-3-(3-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C(21)H(24)O(3), in which the dihedral angles between the aromatic rings are 6.4?(1) and 7.0?(1)°. The enone moiety of both mol-ecules adopts an s-cis configuration. In the crystal, inter-molecular O-H?O and C-H?O inter-actions to the same acceptor O atom generate R(2) (1)(6) ring motifs and further C-H?O inter-actions generate R(2) (2)(8) ring motifs. Topologically, the R(2) (1)(6) and R(2) (2)(8) ring motifs are arranged alternately, forming [001] chains of mol-ecules. The crystal structure is further stabilized by C-H?? inter-actions.

| S-EPMC3011598 | biostudies-literature

(2E)-3-[4-(Benz-yloxy)phen-yl]-1-(pyridin-3-yl)prop-2-en-1-one.

Project description:The title compound, C(21)H(17)NO(2), exists in an E conformation with respect to the C=C bond. The pyridine ring forms dihedral angles of 5.57 (7) and 82.30 (9)°, respectively, with the central benzene ring and the terminal phenyl ring. The dihedral angle between the benzene and phenyl rings is 87.69 (8)°. No significant inter-molecular inter-actions are observed.

| S-EPMC3435737 | biostudies-literature

1-Phenyl-3-(2,4,6-trimethoxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(18)H(18)O(4), a derivative of biologically active chalcones, the dihedral angle between the two rings is 7.43?(7)°. The molecule adopts an E configuration about the central olefinic bonds. In the crystal, there are no strong inter-actions between the mol-ecules.

| S-EPMC2971044 | biostudies-literature

1-Phenyl-3-(2,4,6-trimethoxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(18)H(18)O(4), the dihedral angle between the mean planes of the aromatic rings is 7.39 (6)°. The dihedral angles between the linking C-C=C-C plane and the phenyl and benzene rings are 11.27 (5) and 4.20 (5)°, respectively.

| S-EPMC2971127 | biostudies-literature

(2E)-3-[4-(Benz-yloxy)phen-yl]-1-(2,6-dichloro-3-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C22H15Cl2FO2, a chalcone derivative featuring a threefold-halogenated aromatic substituent, the conformation about the C=C bond is E. In the crystal C-H⋯F and C-H⋯Cl contacts connect the mol-ecules into undulating sheets parallel to (101). In addition, C-H⋯π inter-actions are also present.

| S-EPMC3588981 | 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