Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Benzoyl-3,5-diphenyl-4,5-dihydro-1H-pyrazole.

ABSTRACT: In the title compound, C(22)H(18)N(2)O, the pyrazole ring is almost planar (r.m.s. deviation = 0.0098?Å) and its mean plane makes dihedral angles of 62.2?(2), 87.2?(2) and 8.0?(2)° with the phenyl and benzoyl rings, respectively. The crystal packing is stabilized by ?-? stacking inter-actions [centroid-centroid distance = 3.658?(2)?Å] and weak inter-molecular C-H?O hydrogen bonds.

SUBMITTER: Zheng CZ

PROVIDER: S-EPMC3052060 | biostudies-literature | 2011 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Benzoyl-3,5-diphenyl-4,5-dihydro-1H-pyrazole.

Zheng Chang-Zheng CZ Wang Liang L Liu Juan J

Acta crystallographica. Section E, Structure reports online 20110205 Pt 3

In the title compound, C(22)H(18)N(2)O, the pyrazole ring is almost planar (r.m.s. deviation = 0.0098 Å) and its mean plane makes dihedral angles of 62.2 (2), 87.2 (2) and 8.0 (2)° with the phenyl and benzoyl rings, respectively. The crystal packing is stabilized by π-π stacking inter-actions [centroid-centroid distance = 3.658 (2) Å] and weak inter-molecular C-H⋯O hydrogen bonds. ...[more]

PMID: 21522321

Similar Datasets

5-Benzoyl-N,4-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxamide.

Project description:The title compound, C(23)H(19)N(3)O(2), was synthesized by the 1,3-dipolar cyclo-addition reaction of N-phenyl-?-diazo-acetamide and chalcone. In the mol-ecule, the pyrazoline ring assumes an envelope conformation. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC2970102 | biostudies-literature

3-Methyl-1,5-diphenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C16H16N2, the dihydro-pyrazole ring adopts a shallow envelope conformation, with the C atom bearing the phenyl group displaced by 0.298?(2)?Å from the other atoms (r.m.s. deviation = 0.015?Å). The dihedral angles between the four near coplanar atoms of the central ring and the N- and C-bonded phenyl groups are 13.49?(13) and 82.22?(16)°, respectively.

| S-EPMC3629642 | biostudies-literature

4-(1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-yl)-1,3-diphenyl-1H-pyrazole.

Project description:The title compound, C(30)H(24)N(4), contains two pyrazole rings and four phenyl rings. The pyrazole rings are essentially planar, with maximum deviations of 0.003?(1) and 0.066?(1)?Å and make a dihedral angle of 73.43?(6)°. The two pyrazole rings make dihedral angles of 40.08?(6), 9.28?(6), 15.78?(8) and 17.25?(7)° with their attached phenyl rings. In the crystal, there are no significant inter-molecular hydrogen-bonding inter-actions. The crystal structure is stabilized by C-H?? inter-actions.

| S-EPMC3247563 | biostudies-literature

3,5-Bis(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(21)H(16)F(2)N(2), the dihedral angle between the fluoro-phenyl groups is 66.34?(8)°, and the dihedral angle between the envelope-configured pyrazole group (N/N/C/C/C) and the benzene ring is 11.50?(9)°. The dihedral angles between the benzene and the two fluoro-substituted phenyl groups are 77.7?(6) and 16.7?(5)°. Weak C-H?? interactions contribute to the stability of the crystal structure.

| S-EPMC3007318 | biostudies-literature

3,5-Bis(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde.

Project description:In the title mol-ecule, C(16)H(12)F(2)N(2)O, the pyrazole ring adopts a slight envelope conformation with the methyl-ene C atom deviating by 0.114?(3)?Å from the mean plane of the other four atoms [maximum deviation = 0.021?(3)?Å]. The dihedral angles between the four essentially planar atoms of the pyrazole ring and the fluoro-substituted benzene rings are 2.6?(2) and 82.2?(2)°. The dihedral angle between the two benzene rings is 83.7?(2)°. The crystal packing is stabilized by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3120319 | biostudies-literature

3,5-Bis(4-methyl-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(23)H(22)N(2), the dihedral angle between the methyl-benzene groups is 77.62 (6)°, and the dihedral angle between the envelope-shaped pyrazole ring [in which one C atom displaced by 0.109 (1) Å from the mean plane of the other four atoms] and the phenyl ring is 17.57 (7)°. The dihedral angles between the phenyl ring and the two methyl-benzene rings are 13.24 (6) and 81.02 (7)°. In the crystal, weak C-H⋯π inter-actions link the mol-ecules.

| S-EPMC3099927 | biostudies-literature

3,5-Diphenyl-1-(quinolin-2-yl)-4,5-dihydro-1H-pyrazol-5-ol.

Project description:In the title compound, C(24)H(19)N(3)O, the pyrazole ring is close to being planar (r.m.s. deviation of the five fitted atoms = 0.062?Å), and each of the N-bound quinoline ring [dihedral angle = 9.90?(7)°] and the C-bound phenyl ring in the 3-position is close to being coplanar [dihedral angle = 8.87?(9)°]. However, the phenyl ring in the 5-position forms a dihedral angle of 72.31?(9)°. The hy-droxy group forms an intra-molecular hydrogen bond to the quinoline N atom. In the crystal, mol-ecules are connected into supra-molecular layers two mol-ecules thick in the bc plane by C-H?O and C-H?? inter-actions.

| S-EPMC3414180 | biostudies-literature

3,5-Bis(4-meth-oxy-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(23)H(22)N(2)O(2), the central pyrazole ring is nearly planar (r.m.s. deviation = 0.046?Å) and it makes a dihedral angle of 18.5?(2)° with the phenyl ring. The dihedral angles between the phenyl and the two meth-oxy-substituted phenyl rings are 26.2?(2) and 80.6?(2)°. The crystal structure is stabilized by C-H?? stacking inter-actions and weak ?-? inter-actions [centriod-centroid distance = 3.891?(2)?Å].

| S-EPMC3051598 | biostudies-literature

3,5-Bis(4-fluoro-phen-yl)-1-(4-nitro-phen-yl)-4,5-dihydro-1H-pyrazole.

Project description:In the title compound, C(21)H(15)F(2)N(3)O(2), a pyrazole derivative bearing three aromatic substituents, the central five-membered heterocyclic ring makes dihedral angles of 1.77?(14), 3.68?(13) and 72.15?(14)° with the three benzene rings. In the crystal, C-H?O and C-H?F inter-actions connect the mol-ecules into double layers parallel to the bc plane.

| S-EPMC3515302 | biostudies-literature

N'-Benzoyl-5-methyl-1,3-diphenyl-1H-pyrazole-4-carbohydrazide.

Project description:In the title compound, C24H20N4O2, the pyrazole ring makes dihedral angles of 47.57?(10)° and 30.56?(11)° with its N-bound and C-bound phenyl groups, respectively. The C-N-N-C group that links the two carbonyls has a torsion angle of 81.5?(2)°. The torsion angles between the carbonyl groups and their adjacent pyrazole and phenyl rings are 125.89?(19) and 164.22?(17)°, respectively. In the crystal, pairs of mol-ecules are linked by N-H?O hydrogen bonds into R 2 (2)(10) ring motifs, which in turn link to form chains that propagate parallel to the c-axis direction.

| S-EPMC3885042 | 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