Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-(3-Fluoro-phen-yl)-1-phenyl-pyrazolidin-3-one.

ABSTRACT: In the mol-ecule of the title compound, C(15)H(13)FN(2)O, the phenyl and fluorophenyl rings are oriented at a dihedral angle of 77.92?(3)°. The pyrazolidine ring adopts an envelope conformation. An intra-molecular C-H?N hydrogen bond results in the formation of a five-membered ring adopting an envelope conformation. In the crystal structure, inter-molecular N-H?O and C-H?O hydrogen bonds link the mol-ecules. There are C-H?? contacts between between aromatic H atoms and the phenyl and fluorophenyl rings. A ?-? contact between phenyl rings [centroid-centroid distance = 3.926?(1)?Å] is also observed.

SUBMITTER: Liu YY

PROVIDER: S-EPMC2959324 | biostudies-literature | 2008 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-(3-Fluoro-phen-yl)-1-phenyl-pyrazolidin-3-one.

Liu Yuan-Yuan YY Shi Hong H Chu Qing-Yan QY Zhu Hong-Jun HJ

Acta crystallographica. Section E, Structure reports online 20080906 Pt 10

In the mol-ecule of the title compound, C(15)H(13)FN(2)O, the phenyl and fluorophenyl rings are oriented at a dihedral angle of 77.92 (3)°. The pyrazolidine ring adopts an envelope conformation. An intra-molecular C-H⋯N hydrogen bond results in the formation of a five-membered ring adopting an envelope conformation. In the crystal structure, inter-molecular N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules. There are C-H⋯π contacts between between aromatic H atoms and the phenyl and fluoropheny ...[more]

PMID: 21201098

Similar Datasets

1-(4-Fluoro-phen-yl)-5-(4-methoxy-phen-yl)pyrazolidin-3-one.

Project description:In the mol-ecule of the title compound, C(16)H(15)FN(2)O(2), the benzene rings are oriented at a dihedral angle of 88.61 (3)°. The five-membered ring adopts an envelope conformation. Intra-molecular C-H⋯N hydrogen bonds result in the formation of two planar five-membered rings. In the crystal structure, inter-molecular N-H⋯O and C-H⋯F hydrogen bonds link the mol-ecules, forming R(2) (2)(8) and R(2) (2)(18) ring motifs. Weak C-H⋯π inter-actions may further stabilize the structure.

| S-EPMC2968975 | biostudies-literature

1-Phenyl-5-[4-(trifluoro-meth-yl)phen-yl]-pyrazolidin-3-one monohydrate.

Project description:In the mol-ecule of the title compound, C(16)H(13)F(3)N(2)O·H(2)O, the two benzene rings are oriented at a dihedral angle of 82.55 (3)° and the pyrazole ring adopts an envelope conformation. In the crystal structure, inter-molecular C-H⋯F hydrogen bonds link the mol-ecules into chains.

| S-EPMC2959759 | biostudies-literature

1-(4-Isopropyl-phen-yl)-5-(4-methoxy-phen-yl)pyrazolidin-3-one.

Project description:In the mol-ecule of the title compound, C(19)H(22)N(2)O(2), the pyrazolidinone ring has an envelope conformation, with the C atom attached to the 4-methoxy-phenyl ring displaced by 0.354 (3) Å from the plane of the other ring atoms. The 4-iso-propyl-phenyl ring is oriented with respect to the 4-meth-oxy-phenyl ring at a dihedral angle of 88.94 (3)°. Intra-molecular C-H⋯N hydrogen bonds result in the formation of two planar five-membered rings, which are oriented with respect to the adjacent 4-isopropyl-phenyl and 4-meth-oxy-phenyl rings at dihedral angles of 4.05 (3) and 0.50 (3)°, respectively. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC2961278 | biostudies-literature

(E)-3-(4-Fluoro-phen-yl)-1-phenyl-2-propen-1-one.

Project description:In the title compound, C(15)H(11)FO, the configuration of the keto group with respect to the olefinic double bond is s-cis. The dihedral angle between the planes of the two benzene rings is 10.61?(10)°. The crystal packing is stabilized by C-H?? inter-actions involving both benzene rings.

| S-EPMC2970387 | 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

1-(3-Chloro-4-fluoro-phen-yl)-5-(2-diazo-acet-yl)-4-phenyl-pyrrolidin-2-one.

Project description:In the title compound, C(18)H(13)ClFN(3)O(2), the pyrrolidine ring adopts an envelope conformation and the planar part is rotated by 4.3?(6)° from the plane of the benzene ring and is almost perperdicular both to the diazo-acetyl unit [dihedral angle = 78.93?(7)°] and the phenyl ring [dihedral angle = 86.07?(7)°]. In the crystal, mol-ecules are linked into a three-dimensional framework by C-H?O inter-actions. The mol-ecular conformation is stabilized by an intra-molecular C-H?O hydrogen bond.

| S-EPMC3007471 | biostudies-literature

1-(4-Fluoro-phen-yl)-2-(phenyl-sulfon-yl)ethanone.

Project description:In the title compound, C(14)H(11)FO(3)S, the unit comprising the ethanone and 4-fluoro-phenyl groups is essentially planar, with an r.m.s. deviation of 0.0084 (2) Å for the ten non-H atoms, and it makes a dihedral angle of 37.31 (10)° with the phenyl ring. In the crystal, mol-ecules are linked by pairs of weak C-H⋯O hydrogen bonds into inversion dimers with R(2) (2)(16) graph-set motifs. The dimers are stacked along the b axis through further C-H⋯O hydrogen bonds.

| S-EPMC3379257 | biostudies-literature

1-(4-Fluoro-phen-yl)-3-methyl-4-phenyl-sulfanyl-1H-pyrazol-5(4H)-one.

Project description:The title compound, C(16)H(13)FN(2)OS, has undergone enol-to-keto tautomerism during the crystallization process. The 1H-pyrazole-5-one ring [maximum deviation = 0.0198?(11)?Å] is inclined at angles of 33.10?(5) and 79.57?(5)° with respect to the fluoro-phenyl [maximum deviation = 0.0090?(12)?Å] and phenyl-thiol [maximum deviation = 0.0229?(3)?Å] rings attached to it. In the crystal, neighbouring mol-ecules are linked into inversion dimers, generating R(2) (2)(8) ring motifs. These dimers are further linked into two-dimensional arrays parallel to the bc plane via inter-molecular N-H?O, C-H?F and C-H?O hydrogen bonds. The crystal is further stabilized by weak ?-? [centroid-centroid distance = 3.6921?(7)?Å] and C-H?? inter-actions.

| S-EPMC3009262 | biostudies-literature

(2E)-1-(2,6-Dichloro-3-fluoro-phen-yl)-3-phenyl-prop-2-en-1-one.

Project description:In the title compound, C(15)H(9)Cl(2)FO, the F atom shows positional disorder over two positions, with site-occupancy factors of 0.747?(4) and 0.253?(4). The dihedral angle between the rings is 86.37?(10)°. In the crystal, C-H?O contacts connect the mol-ecules into chains along the c axis. The shortest inter-centroid distance between two aromatic systems is 3.6686?(12)?Å and is apparent between the halogenated rings.

| S-EPMC3344040 | biostudies-literature

(E)-3-(4-Chloro-phen-yl)-1-(4-fluoro-phenyl)-prop-2-en-1-one.

Project description:In the title compound, C(15)H(10)ClFO, the fluoro-substituted benzene ring forms a dihedral angle of 44.41?(6)° with the chloro-substituted benzene ring. The only significant directional bonds in the crystal are weak C-H?? inter-actions.

| S-EPMC3295424 | 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