Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: In the title compound, C(15)H(10)BrClO, the dihedral angle between the mean planes of the benzene rings in the ortho-bromo- and para-chloro-substituted rings is 70.5?(6)°. The dihedral angles between the mean plane of the prop-2-en-1-one group and the mean planes of the benzene rings in the 4-chloro-phenyl and 2-bromo-phenyl rings are 14.9?(3) and 63.3?(8)°, respectively. In the crystal, inversion dimers linked by pairs of weak C-H?O interactions are observed as well as aromatic ?-? stacking inter-actions.

SUBMITTER: Jasinski JP

PROVIDER: S-EPMC3007051 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Jasinski Jerry P JP Butcher Ray J RJ Veena K K Narayana B B Yathirajan H S HS

Acta crystallographica. Section E, Structure reports online 20100616 Pt 7

In the title compound, C(15)H(10)BrClO, the dihedral angle between the mean planes of the benzene rings in the ortho-bromo- and para-chloro-substituted rings is 70.5 (6)°. The dihedral angles between the mean plane of the prop-2-en-1-one group and the mean planes of the benzene rings in the 4-chloro-phenyl and 2-bromo-phenyl rings are 14.9 (3) and 63.3 (8)°, respectively. In the crystal, inversion dimers linked by pairs of weak C-H⋯O interactions are observed as well as aromatic π-π stacking int ...[more]

PMID: 21587867

Similar Datasets

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

Project description:In the title compound, C(15)H(10)BrClO, the dihedral angle between mean planes of the bromo- and chloro-substituted benzene rings is 46.2?(2)° compared to 45.20?(9)° in the structure with the Cl substituent in the meta position of the aromatic ring. The dihedral angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 4-bromo-phenyl and 3-chloro-phenyl rings are 28.7?(5) and 24.2?(4)°, respectively. In the crystal, weak inter-molecular C-H?? inter-actions occur.

| S-EPMC2980037 | biostudies-literature

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

Project description:The title compound, C(15)H(10)Br(2)O, is a chalcone with 2-bromo-phenyl and 4-bromo-phenyl rings bonded to opposite sides of a propenone group. The dihedral angle between mean planes of the benzene rings is 71.3 (1)°. The angle between the mean plane of the prop-2-ene-1-one group and the mean planes of the 2-bromo-phenyl and 4-bromo-phenyl rings are 64.2 (9) and 71.3 (1)°, respectively. A weak inter-molecular C-H⋯O inter-action and two weak C-Br⋯π inter-actions are observed, which contribute to the stability of the crystal packing.

| S-EPMC3006939 | biostudies-literature

(2E)-1-(3-Chloro-phen-yl)-3-(4-chloro-phen-yl)prop-2-en-1-one.

Project description:The title compound, C(15)H(10)Cl(2)O, is a chalcone with 3-chloro-phenyl and 4-chloro-phenyl substituents bonded at the opposite ends of a propenone group, the biologically active region. The dihedral angle between mean planes of these two chloro-substituted benzene rings is 46.7?(7)° compared to 46.0?(1) and 32.4?(1)° in similar published sructures. The angles between the mean plane of the prop-2-en-1-one group and the mean planes of the 3-chloro-phenyl and 4-chloro-phenyl rings are 24.1?(2) and 29.63°, respectively. While no classical hydrogen bonds are present, weak inter-molecular C-H??-ring inter-actions are observed, which contribute to the stability of crystal packing.

| S-EPMC2971255 | biostudies-literature

(2E)-3-(3-Bromo-phen-yl)-1-(4-chloro-phen-yl)prop-2-en-1-one: a non-merohedral twin.

Project description:In the title compound, C(15)H(10)BrClO, the mol-ecule adopts an E configuration with respect to the C=C double bond and the dihedral angle between the aromatic ring planes is 3.98?(16)°. In the crystal, inversion dimers linked by pairs of C-H?O bonds are seen and weak ?-? stacking [centroid-centroid separation = 3.8776?(19)?Å] may further consolidate the structure. The crystal studied was a non-merohedral twin with a ratio of the twin components of 0.9093?(13):0.0907?(13). The twin operation is a twofold rotation around c*.

| S-EPMC2977300 | 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-(4-Chloro-phen-yl)-3-(4-nitro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C15H10ClNO3, a substituted chalcone, the dihedral angle between the benzene rings is 5.1 (7)°. The nitro group makes a dihedral angle of 12.5 (3)° with the benzene ring to which it is attached. In the crystal, weak C-H⋯O inter-actions link the mol-ecules into a one-dimensional array along [010]. The crystal studied was an inversion twin, with a refined ratio for the twin components of 0.6060 (9):0.3939 (1).

| S-EPMC3648313 | biostudies-literature

(2E)-1-(3-Chloro-phen-yl)-3-phenyl-prop-2-en-1-one.

Project description:In the title compound, C(15)H(11)ClO, the dihedral angle between the mean planes of the benzene ring and the chloro-substituted benzene ring is 48.8 (3)°. The dihedral angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 3-chloro-phenyl and benzene rings are 27.0 (4) and 27.9 (3)°, respectively. In the crystal, weak inter-molecular C-H⋯π-ring inter-actions occur.

| S-EPMC2980116 | 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

(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)-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⋯π and π-π stacking inter-actions [centroid-centroid distances = 3.7771 (7) and 3.6917 (7) Å].

| S-EPMC3099984 | 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