Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(4-Fluoro-phen-yl)(1H-pyrrol-2-yl)methan-one.

ABSTRACT: In the title mol-ecule, C(11)H(8)FNO, the dihedral angle between the pyrrole and benzene rings is 49.16?(6)°. In the crystal, adjacent mol-ecules are linked by pairs of N-H?O hydrogen bonds, forming inversion dimers.

SUBMITTER: Prakash V

PROVIDER: S-EPMC3393890 | biostudies-other | 2012 Jul

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(4-Fluoro-phen-yl)(1H-pyrrol-2-yl)methan-one.

Prakash V V Kapoor Kamini K Shet Prakash M M Gupta Vivek K VK Kant Rajni R

Acta crystallographica. Section E, Structure reports online 20120613 Pt 7

In the title mol-ecule, C(11)H(8)FNO, the dihedral angle between the pyrrole and benzene rings is 49.16 (6)°. In the crystal, adjacent mol-ecules are linked by pairs of N-H⋯O hydrogen bonds, forming inversion dimers. ...[more]

PMID: 22798755

Similar Datasets

4-[2-(4-Fluoro-phen-yl)-1H-pyrrol-3-yl]pyridine.

Project description:In the crystal structure of the title compound, C(15)H(11)FN(2), the pyrrole ring makes dihedral angles of 33.19?(9) and 36.33?(10)° with the pyridine and 4-fluoro-phenyl rings, respectively. The pyridine ring makes a dihedral angle of 46.59?(9)° with the 4-fluoro-phenyl ring. In the crystal structure, an N-H?N hydrogen bond joins the mol-ecules into chains.

| S-EPMC2968667 | 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

1-{[5-(4-Chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]carbon-yl]}piperidin-4-one.

Project description:In the title compound, C(21)H(17)ClFN(3)O(2), the 1H-pyrazole ring makes dihedral angles of 36.73?(7), 18.73?(7) and 60.88?(8)°, respectively, with the mean planes of the chloro-phenyl, 4-oxo-piperidine and fluoro-phenyl rings. The mol-ecular structure is stabilized by an intra-molecular C-H?N hydrogen bond, which forms an S(6) ring motif. In the crystal, inter-molecular C-H?O hydrogen bonds link mol-ecules into chains along [101]. In addition, inter-molecular C-H?F hydrogen bonds with an R(2) (1)(7) ring motif connect neighbouring chains into layers parallel to the ac plane.

| S-EPMC3011612 | biostudies-literature

5-Ethyl-2-(4-fluoro-phen-yl)-4-phen-oxy-1H-pyrazol-3(2H)-one.

Project description:In the title compound, C(17)H(15)FN(2)O(2), the essentially planar pyrazole ring [maximum deviation = 0.026 (1) Å] makes dihedral angles of 72.06 (7) and 33.05 (7)°, with the phenyl and fluoro-benzene rings, respectively. The dihedral angle between the two six-membered rings is 87.88 (7)°. In the crystal, inter-molecular N-H⋯O and C-H⋯F hydrogen bonds link the mol-ecules into layers lying parallel to the bc plane.

| S-EPMC3051690 | biostudies-literature

2-[4-(4,5-Dihydro-1H-pyrrol-2-yl)phen-yl]-4,5-dihydro-1H-imidazole.

Project description:The mol-ecule of the title compound, C(12)H(14)N(4), lies about a crystallographic inversion centre. The five- and six-membered rings are twisted from each other, forming a dihedral angle of 18.06 (7)°. In the crystal structure, neighbouring mol-ecules are linked by inter-molecular N-H⋯N hydrogen bonds into one-dimensional infinite chains forming 18-membered rings with R(2) (2)(18) motifs. The crystal structure is further stabilized by weak inter-molecular π-π stacking [centroid-centroid distance = 3.8254 (6) Å] and C-H⋯π inter-actions.

| S-EPMC2960053 | biostudies-literature

5-(3,5-Di-fluoro-phen-yl)-1-(4-fluoro-phen-yl)-3-tri-fluoro-methyl-1H-pyrazole.

Project description:In the title compound, C16H8F6N2, the dihedral angle between the pyrazole and di-fluoro-benzene rings is 50.30?(13)°, while those between the pyrazole and fluoro-benzene rings and between the di-fluoro-benzene and fluoro-benzene rings are 38.56?(13) and 53.50?(11)°, respectively. Aromatic ?-? stacking inter-actions between adjacent di-fluoro-benzene rings [centroid-centroid separation = 3.6082?(11)?Å] link the mol-ecules into dimers parallel to [21-2].

| S-EPMC3914069 | biostudies-literature

1-[5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one.

Project description:In the title compound, C(19)H(18)BrFN(2)O, the benzene rings form dihedral angles of 5.38 (7) and 85.48 (7)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0849 Å), which approximates to an envelope conformation with the -CH(2)- group as the flap. The dihedral angle between the benzene rings is 82.86 (7)°. In the crystal, C-H⋯F and C-H⋯O hydrogen bonds link the mol-ecules to form inversion dimers and together these generate chains along [011]. The crystal packing also features C-H⋯π inter-actions.

| S-EPMC3435682 | biostudies-literature

5-Benzoyl-4-(4-fluoro-phen-yl)-3,4-dihydro-pyrimidin-2(1H)-one.

Project description:In the title mol-ecule, C(17)H(13)FN(2)O(2), the 3,4-dihydro-pyrimidine ring adopts a flattened sofa conformation with the flap atom (which bears the fluoro-phenyl substituent) deviating from the plane defined by the remaining five ring atoms by 0.281?(2)?Å. This plane forms dihedral angles of 85.98?(6) and 60.63?(6)° with the 4-fluoro-phenyl and benzoyl-phenyl rings, respectively. The dihedral angle between the 4-fluoro-phenyl group and the benzene ring is 71.78?(6)°. In the crystal, N-H?O hydrogen bonds link mol-ecules into inversion dimers that are further connected by another N-H?O inter-action into a two-dimensional supra-molecular structure parallel to (101).

| S-EPMC3569257 | biostudies-literature

4,6-Bis(4-fluoro-phen-yl)-2-phenyl-1H-indazol-3(2H)-one.

Project description:In the title compound, C(25)H(16)F(2)N(2)O, the pyrazole ring is almost planar (r.m.s. deviation = 0.028?Å) and makes a dihedral angle of 5.86?(11)° with the indazole benzene ring. The dihedral angle between the pyrazole ring and the unsubstituted phenyl ring is 28.19?(11)°. The dihedral angles between the unsubstituted phenyl and the two fluoro-phenyl groups are 57.69?(10) and 18.01?(10)°. In the crystal, mol-ecules are linked by inter-molecular N-H?O and C-H?F inter-actions, forming infinite chains along the b axis with graph-set motif R(3) (2)(19). The crystal structure is further consolidated by ?-? stacking [centroid-centroid distances = 3.5916?(13) and 3.6890?(13)?Å] and C-H?? inter-actions.

| S-EPMC3120412 | biostudies-literature

(Z)-5-Fluoro-3-[(1H-pyrrol-2-yl)methyl-ene]indolin-2-one.

Project description:The title compound, C(13)H(9)FN(2)O, a potential neuroprotective agent, consists of an indolinone and a pyrrolyl unit [dihedral angle between the ring planes = 4.9?(1)°]. An intra-molecular hydrogen bond between the carbonyl O atom and the NH group of pyrrole correlates with the Z arrangement of the substituents at the C=C bond. In the crystal, inversion dimers occur, linked by pairs of N-H?O bonds.

| S-EPMC2967860 | biostudies-other

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