Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-3-(1-Methyl-1H-pyrrol-2-yl)-1-phenyl-prop-2-en-1-one.

ABSTRACT: The crystal structure of the title compound, C(14)H(13)NO, exhibits an E configuration. The conjugated compound is slightly twisted with a dihedral angle of 29.3° between the benzene and pyrrole rings. Two inter-molecular C-H⋯O inter-actions lead to a dimer. In the crystal, intermolecular C-H⋯O interactions generate an inversion dimer.

SUBMITTER: Liu L

PROVIDER: S-EPMC3099856 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-3-(1-Methyl-1H-pyrrol-2-yl)-1-phenyl-prop-2-en-1-one.

Liu Li L Li Jian J Shao Ying Y

Acta crystallographica. Section E, Structure reports online 20110315 Pt 4

The crystal structure of the title compound, C(14)H(13)NO, exhibits an E configuration. The conjugated compound is slightly twisted with a dihedral angle of 29.3° between the benzene and pyrrole rings. Two inter-molecular C-H⋯O inter-actions lead to a dimer. In the crystal, intermolecular C-H⋯O interactions generate an inversion dimer. ...[more]

PMID: 21754169

Similar Datasets

3-Phenyl-1-(pyrrol-2-yl)prop-2-en-1-one.

Project description:The title mol-ecule, C(13)H(11)NO, is almost flat, the angle between the pyrrole and the phenyl rings being 10.9 (1)°. The atoms of the central C(3)O unit are coplanar, with a mean deviation from the plane of 0.001 (1) Å. The angles between this plane and the pyrrole and phenyl rings are 3.3 (1) and 8.0 (1)°, respectively. The mol-ecules form centrosymmetric dimers through a pair of N-H⋯O hydrogen bonds with an R(2) (2)(10) motif.

| S-EPMC2915219 | biostudies-literature

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

Project description:In the mol-ecule of the title compound, C(13)H(10)ClNO, the benzene and pyrrole rings are oriented at a dihedral angle of 7.37 (12)°. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric R(2) (2)(10) dimers. There are C-H⋯π inter-actions between benzene and pyrrole rings and a benzene C-H group. A weak π-π inter-action between the pyrrole rings [centroid-centroid distance 3.8515 (11) Å] further stabilizes the structure. There is also a π inter-action between the pyrrole ring and the carbonyl group, with a carbon-centroid distance of 3.4825 (18) Å.

| S-EPMC2961151 | biostudies-literature

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

Project description:In the title mol-ecule, C(16)H(14)OS, the dihedral angle between the phenyl and benzene rings is 3.81 (15)°. The H atoms of the central enone group are trans. The propenone unit makes dihedral angles of 11.73 (18) and 11.62 (17)° with the benzene and phenyl rings, respectively. The crystal structure is stabilized by weak C-H⋯O and C-H⋯π inter-actions.

| S-EPMC2961704 | biostudies-literature

(E)-1-(2-Methyl-4-phenyl-quinolin-3-yl)-3-phenyl-prop-2-en-1-one.

Project description:In the title compound, C(25)H(19)NO, the quinoline ring system is approximately planar, with a maximum deviation of 0.32?(1)?Å, and forms dihedral angles of 80.74?(3) and 81.71?(4)° with the two phenyl rings. In the crystal. mol-ecules are stacked along the b axis by way of a C-H?? inter-action and a weak ?-? inter-action between the pyridine and phenyl rings with a centroid-centroid distance of 3.6924?(5)?Å.

| S-EPMC3100028 | biostudies-literature

(Z)-3-(1-Chloro-prop-1-en-yl)-2-methyl-1-phenyl-sulfonyl-1H-indole.

Project description:In the title compound, C18H16ClNO2S, the indole ring system forms a dihedral angle of 75.07?(8)° with the phenyl ring. The mol-ecular structure is stabilized by a weak intra-molecular C-H?O hydrogen bond. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming a chain along [10-1]. C-H?? inter-actions are also observed, leading to a three-dimensional network.

| S-EPMC3885050 | biostudies-literature

2-Bromo-1-(4-methyl-phen-yl)-3-phenyl-prop-2-en-1-one.

Project description:In the crystal structure of the title compound, C(16)H(13)BrO, the two benzene rings are twisted from each other with a dihedral angle of 52.55 (9)°. Both an intra-molecular C-H⋯Br hydrogen bond, which generates an S(6) ring motif, and a short Br⋯O contact [2.9907 (19) Å] may influence the conformation of the mol-ecule. The crystal packing is stabilized by weak inter-molecular C-H⋯O inter-actions.

| S-EPMC2962181 | biostudies-literature

(E)-1-(Naphthalen-1-yl)-3-(1-phenyl-1H-pyrazol-4-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(22)H(16)N(2)O, the phenyl ring is twisted slightly with respect to the plane of the central pyrazole ring [dihedral angle = 14.8?(2)°]; the central ring is connected to the naphthyl ring through a -CH=CH-C(=O)- fragment, whose C=C double bond has an E configuration. The pyrazole ring and naphthalene ring system are twisted by 46.3?(1)°. Weak inter-molecular C-H?O hydrogen bonds link the mol-ecules, forming supra-molecular chains running along the a axis. The crystal studied was a non-merohedral twin with a component ratio of 0.544?(2):0.456?(2).

| S-EPMC3201529 | 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-Methyl-phen-yl)-1-(4-nitro-phenyl)prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(16)H(13)NO(3), contains two independent mol-ecules related approximately by a pseudo-twofold rotation axis. The dihedral angle between the nitro-benzene and methyl-phenyl rings is 42.18?(6)° in one mol-ecule and 12.97?(6)° in the other. In both mol-ecules, the nitro group is slightly twisted away from the attached benzene ring. In the crystal structure, the mol-ecules are stacked along the b axis and are linked via C-H?O and C-H?? inter-actions.

| S-EPMC2961424 | biostudies-literature

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

Project description:The title compound, C(16)H(13)BrO, was synthesized from the reaction of 3-bromo-benzaldehyde and 4-methyl-acetophenone in the presence of KOH. The mol-ecule adopts an E configuration with respect to the C=C double bond of the propenone unit. The dihedral angle formed by the aromatic rings is 46.91 (14)°. The crystal structure is stabilized by Br⋯Br inter-actions [3.4549 (11) Å].

| S-EPMC2959749 | 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