Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Tang SP

PROVIDER: S-EPMC2961564 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Tang Si-Ping SP Kuang Dai-Zhi DZ Feng Yong-Lan YL Li Wei W Chen Zhi-Min ZM

Acta crystallographica. Section E, Structure reports online 20080521 Pt 6

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. ...[more]

PMID: 21202634

Similar Datasets

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

Project description:In the title compound, C(18)H(19)NO, the dihedral angle between 4-methyl-phenyl and 4-(dimethyl-amino)phenyl rings is 45.5?(3)°. The C-C=C-C torsion angle of 173.8?(3)° indicates that the mol-ecule adopts an E configuration. The dimethyl-amino group is nearly coplanar with the attached benzene ring, making a dihedral angle of 2.7?(3)°. Weak inter-molecular C-H?? inter-actions are observed in the crystal structure.

| S-EPMC2980133 | biostudies-literature

(E)-1-(4-Chloro-phen-yl)-3-[4-(dimethyl-amino)phen-yl]prop-2-en-1-one.

Project description:The title compound, C(17)H(16)ClNO, was synthesized using a solvent-free method by reaction of 4-(dimethyl-amino)benzaldehyde with 4-chloro-acetophenone and NaOH. The chloro-phenyl ring makes a dihedral angle of 18.1 (3)° with the central propenone unit, while the (dimethyl-amino)phenyl group is disordered over two orientations of equal occupancies, which make dihedral angles with the central propenone unit of 32.9 (3) and 57.4 (3)°, respectively.

| S-EPMC2968919 | biostudies-literature

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

Project description:The mean planes of the two benzene rings in the title compound, C(17)H(16)FNO, are twisted slightly, making a dihedral angle of 7.8 (1)°. The prop-2-en-1-one group is also twisted slightly with a C-C-C-O torsion angle of -11.6 (3)°. In the crystal, weak inter-molecular C-H⋯O inter-actions link pairs of mol-ecules, forming centrosymmetric dimers.

| S-EPMC3051752 | 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

(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

3-(4-Methoxy-phen-yl)-1-(2-pyrrol-yl)prop-2-en-1-one.

Project description:The title mol-ecule, C(14)H(13)NO(2), is almost flat with a dihedral angle of 8.0 (1)° between the pyrrole and benzene rings. The central C(3)O ketone unit has an s-cis conformation and is also coplanar with a torsion angle of -0.6 (3) °. An intra-molecular C-H⋯O hydrogen bond generates an S(5) ring motif. In addition, the meth-oxy group is coplanar with the attached benzene ring. In the crystal structure, neighboring mol-ecules are paired through N-H⋯O hydrogen bonds into centrosymmetric dimers with an R(2) (2)(10) motif.

| S-EPMC2959486 | biostudies-literature

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

Project description:In the title mol-ecule, C(16)H(16)N(2)O, the pyridine ring and non-H atoms of the =CH-C(=O)- unit are coplaner, the largest deviation being 0.045 (2) Å for the O atom. The dihedral angle between this plane and the benzene ring is 2.79 (2)°. The mol-ecular structure is stabilized by inter-molecular C-H⋯π and inter-actions.

| S-EPMC2977827 | biostudies-literature

(E)-1-(5-Bromo-2-hy-droxy-phen-yl)-3-[4-(dimethyl-amino)-phen-yl]prop-2-en-1-one.

Project description:In the title compound, C(17)H(16)BrNO(2), the two benzene rings make a dihedral angle of 7.4 (3)°; the hy-droxy group links to the carbonyl group via an intra-molecular O-H⋯O hydrogen bond. In the crystal, weak C-H⋯O inter-actions link the mol-ecules into a supra-molecular chain running along the c axis.

| S-EPMC3344563 | biostudies-literature

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

Project description:In the title chalcone derivative, C(17)H(15)BrO, the dihedral angle between the two benzene rings is 48.13?(4)°. In the crystal, a short Br?Br contact of 3.5052?(10)?Å occurs.

| S-EPMC2979457 | 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