Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-3-Dimethyl-amino-1-(2-thien-yl)prop-2-en-1-one.

ABSTRACT: The mol-ecular skeleton of the title mol-ecule, C(9)H(11)NOS, is essentially planar: the thio-phene ring is inclined to the mean plane of the rest non-H atoms by 2.92?(3)°. The crystal packing exhibits no significantly short inter-molecular contacts.

SUBMITTER: Bi JH

PROVIDER: S-EPMC2977183 | biostudies-literature | 2009 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-3-Dimethyl-amino-1-(2-thien-yl)prop-2-en-1-one.

Bi Jian-Hong JH

Acta crystallographica. Section E, Structure reports online 20090711 Pt 8

The mol-ecular skeleton of the title mol-ecule, C(9)H(11)NOS, is essentially planar: the thio-phene ring is inclined to the mean plane of the rest non-H atoms by 2.92 (3)°. The crystal packing exhibits no significantly short inter-molecular contacts. ...[more]

PMID: 21583547

Similar Datasets

(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

(E)-1-(2,5-Dichloro-3-thien-yl)-3-[4-(dimethyl-amino)phen-yl]prop-2-en-1-one.

Project description:In the title compound, C(15)H(13)Cl(2)NOS, the benzene and thio-phene rings make a dihedral angle of 10.8?(1)°. The dimethyl-amino substituent and the ?,?-unsaturated carbonyl group are almost coplanar with respect to the aromatic ring, forming dihedral angles of 4.73?(3)° and 5.0?(2)°, respectively. In the crystal structure, mol-ecules are connected into two-dimensional layers by weak C-H?Cl hydrogen bonds and C-Cl?O [Cl?O = 3.073?(2)?Å] inter-actions. These layers are stacked with short C(meth-yl)-H?? contacts betweeen the layers.

| S-EPMC2979294 | biostudies-literature

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

Project description:In the title compound, C(18)H(20)O(4)S, the thio-phene and benzene rings are oriented at a dihedral angle of 10.83?(11)°. The central chain makes dihedral angles of 1.86?(13) and 9.25?(12)° with the benzene and thio-phene rings, respectively. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O inter-actions. ?-? inter-actions are also observed between the benzene rings with a centroid-centroid distance of 3.6832?(12)?Å. The slippage between the benzene rings is 0.956?Å.

| S-EPMC3007317 | biostudies-literature

(E)-1-(2,5-Dimethyl-3-thien-yl)-3-(2-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(14)O(2)S, the dihedral angle between the aromatic rings is 8.46 -(8)°. The central enone group is planar (r.m.s. deviation = 0.0267 Å) and is oriented at a dihedral angle of 1.20 (9)° with respect to the benzene ring and at 8.27 (9)° with respect to the thio-phene group. In the crystal, the mol-ecules are linked into polymeric chains extending along the b axis due to inter-molecular O-H⋯O hydrogen bonding. An S(6) ring motif is formed due to a short intra-molecular C-H⋯O contact. C-H⋯π inter-actions involving a methyl group of the 2,5-dimethyl-thienyl group and the benzene ring are present. π-π inter-actions between the centroids of the benzene and heterocyclic rings [3.7691 (9) Å] also occur.

| S-EPMC3007990 | 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

3-Dimethyl-amino-1-(4-methyl-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(12)H(15)NO, the C=C and C=O functional groups and the benzene ring are involved in an extended conjugated system. The mol-ecules are essentially planar with a maximal deviation from planarity for the non-H atoms of 0.062?(2)?Å.

| S-EPMC2980110 | biostudies-literature

(E)-3-Dimethyl-amino-1-(2-pyrid-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title compound, C(10)H(12)N(2)O, is approximately planar, with an r.m.s. deviation of 0.072 Å from the mean plane for the non-H atoms. It was synthesized from 2-acetyl-pyridine and N,N-dimethyl-formamide dimethyl acetal in a one-step reaction.

| S-EPMC2969911 | biostudies-literature

(E)-3-Dimethyl-amino-1-(4-pyrid-yl)prop-2-en-1-one.

Project description:The title compound, C(10)H(12)N(2)O, is approximately planar, the r.m.s. deviation of the non-H atoms from the mean plane being 0.099 Å.

| S-EPMC2969928 | biostudies-literature

3-[4-(Dimethyl-amino)phen-yl]-1-(2-pyrrol-yl)prop-2-en-1-one.

Project description:The molecule of the title compound, C(15)H(16)N(2)O, is non-planar with a dihedral angle of 16.0?(1)° between the pyrrole and benzene rings. The ketone double-bond displays an s-cis conformation with an O=C-C=C torsion angle of 7.9?(3) and an intramolecular C-H?O hydrogen bond. In the crystal structure, adjacent mol-ecules are paired through N-H?O hydrogen bonds into centrosymmetric dimers.

| S-EPMC2961564 | biostudies-literature

(E)-3-Dimethyl-amino-1-(2,5-dimethyl-thio-phen-3-yl)prop-2-en-1-one.

Project description:In the title compound, C(11)H(15)NOS, the 3-(dimethyl-amino)-prop-2-en-1-one unit is approximately planar [maximum deviation = 0.0975?(14)?Å] and its mean plane of seven non-H atoms makes a dihedral angle of 6.96?(10)° with the thio-phene ring. In the crystal, mol-ecules are linked by pairs of C-H?O hydrogen bonds into inversion dimers with R(2) (2)(14) ring motifs. The dimers are stacked along the c axis through C-H?? inter-actions. The two methyl groups, attached to the thio-phene ring and the amino N atom, are each disordered over two orientations, with site-occupancy ratios of 0.59?(4):0.41?(4) and 0.74?(4):0.26?(4), respectively.

| S-EPMC3379305 | 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