Browse
Submit Data
Databases
API
Help

Dataset Information

9 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(2E)-3-(1,3-Benzodioxol-5-yl)-1-(3-bromo-2-thien-yl)prop-2-en-1-one.

ABSTRACT: In the title mol-ecule, C(14)H(9)BrO(3)S, the the prop-2-en-1-one (enone) fragment is close to planar [C-C-C-O = 2.5?(7)°] and it subtends dihedral angles of 12.5?(3) and 5.3?(4)° with respect to the thio-phene and benzene rings, respectively. The dihedral angle between the aromatic ring systems is 12.60?(18)°. Two C-H?O inter-actions help to consolidate the non-centrosymmetic crystal packing, which features undulating (100) sheets incorporating C(11) and C(12) chain motifs.

SUBMITTER: Harrison WT

PROVIDER: S-EPMC2983118 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(2E)-3-(1,3-Benzodioxol-5-yl)-1-(3-bromo-2-thien-yl)prop-2-en-1-one.

Harrison William T A WT Chidan Kumar C S CS Yathirajan H S HS Ashalatha B V BV Narayana B B

Acta crystallographica. Section E, Structure reports online 20100904 Pt 10

In the title mol-ecule, C(14)H(9)BrO(3)S, the the prop-2-en-1-one (enone) fragment is close to planar [C-C-C-O = 2.5 (7)°] and it subtends dihedral angles of 12.5 (3) and 5.3 (4)° with respect to the thio-phene and benzene rings, respectively. The dihedral angle between the aromatic ring systems is 12.60 (18)°. Two C-H⋯O inter-actions help to consolidate the non-centrosymmetic crystal packing, which features undulating (100) sheets incorporating C(11) and C(12) chain motifs. ...[more]

PMID: 21587478

Similar Datasets

(2E)-1-(1,3-Benzodioxol-5-yl)-3-(2-bromo-phen-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title compound, C(16)H(11)BrO(3), is essentially planar with a maximum deviation of 0.178?(4)?Å and the configuration of the keto group with respect to the olefinic double bond is typically s-cis. In the crystal structure, inter-molecular Br?O inter-actions [3.187?(3)Å] give rise to chains parallel to the b axis. Adjacent chains are further linked along the a axis by C-H?? inter-actions. The crystal studied was a racemic twin with a 0.595?(13):0.405?(13) ratio.

| S-EPMC2979485 | biostudies-other

(E)-1-(1,3-Benzodioxol-5-yl)-3-(3-bromo-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(16)H(11)BrO(3), the mol-ecules adopt an E configuration with respect to the C=C double bond of the propenone unit. The 13 non-H atoms of the benzodioxole and propenone units are approximately coplanar (r.m.s. deviation = 0.027?Å) and the bromo-benzene ring plane forms a dihedral angle of 10.8?(1)° to this plane. The structure is layered, with the mol-ecules forming a herring-bone arrangement within each layer.

| S-EPMC2960124 | 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-(4-Amino-phen-yl)-3-(2-thien-yl)prop-2-en-1-one ethanol hemisolvate.

Project description:In the title compound, C(13)H(11)NOS·0.5C(2)H(6)O, the chalcone derivative is close to planar, the dihedral angle between the thio-phene and 4-amino-phenyl rings being 3.1?(2)°. The thio-phene ring is disordered over two orientations with occupancies of 0.842?(3) and 0.158?(3). In the crystal structure, mol-ecules are linked into chains along the b axis by N-H?O hydrogen bonds. The chains are crosslinked via N-H?? inter-actions involving the thio-phene ring. The ethanol solvent mol-ecule is also disordered over two positions, each with an occupancy of 0.25.

| S-EPMC2970323 | 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)-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

(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-chloro-phen-yl)prop-2-en-1-one.

Project description: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.

| S-EPMC3007051 | biostudies-literature

(2E)-1-(2,5-Dichloro-3-thien-yl)-3-(6-meth-oxy-2-naphth-yl)prop-2-en-1-one.

Project description:In the title compound, C(18)H(12)Cl(2)O(2)S, the dihedral angle between the thio-phene ring and the naphthalene ring system is 2.13?(4)°. In the crystal, pairs of weak inter-molecular C-H?O hydrogen bonds form centrosymmetric dimers.

| S-EPMC3006779 | biostudies-literature

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

Project description:In the title compound, C(15)H(9)BrCl(2)O, the two benzene rings are twisted from each other with a dihedral angle of 47.33?(8)°. The crystal structure is stabilized by aromatic ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.680?(2)?Å], and by weak inter-molecular C-H?O and C-H?Cl inter-actions. Additionally, the crystal structure exhibits a short intra-molecular C-H?Br contact (H?Br = 2.69?Å).

| S-EPMC2971337 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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