Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6-Chloro-3-[5-(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-2-methyl-4-phenyl-quinoline.

ABSTRACT: In the title compound, C(31)H(23)ClFN(3), the pyrazole ring forms dihedral angles of 72.75?(7), 18.08?(9) and 86.26?(9)° with the quinoline ring system, the phenyl ring and the fluoro-phenyl ring, respectively. In the crystal, inter-molecular C-H?N hydrogen bonds link the mol-ecules into chains propagating along the c axis. The crystal structure is further stabilized by C-H?? inter-actions.

SUBMITTER: Loh WS

PROVIDER: S-EPMC2979872 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

6-Chloro-3-[5-(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-2-methyl-4-phenyl-quinoline.

Loh Wan-Sin WS Fun Hoong-Kun HK Sarveswari S S Vijayakumar V V Reddy B Palakshi BP

Acta crystallographica. Section E, Structure reports online 20100109 Pt 2

In the title compound, C(31)H(23)ClFN(3), the pyrazole ring forms dihedral angles of 72.75 (7), 18.08 (9) and 86.26 (9)° with the quinoline ring system, the phenyl ring and the fluoro-phenyl ring, respectively. In the crystal, inter-molecular C-H⋯N hydrogen bonds link the mol-ecules into chains propagating along the c axis. The crystal structure is further stabilized by C-H⋯π inter-actions. ...[more]

PMID: 21579737

Similar Datasets

2-[3-(4-Chloro-phen-yl)-5-(4-fluoro-phenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thia-zole.

Project description:In the title compound, C24H17ClFN3S, the pyrazole ring is almost planar (r.m.s. deviation = 0.030?Å). With the exception of the methine-bound benzene ring, which forms a dihedral angle of 85.77?(13)° with the pyrazole ring, the remaining non-C atoms lie in an approximate plane (r.m.s. deviation = 0.084?Å) so that overall the mol-ecule has a T-shape. In the crystal, centrosymmetrically related mol-ecules are connected via ?-? inter-actions between pyrazole rings [centroid-centroid distance = 3.5370?(15)?Å] and these stack along the a axis with no specific inter-actions between them.

| S-EPMC3629623 | biostudies-literature

1-[3-(4-Fluoro-phen-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(17)H(15)FN(2)O, the pyrazoline ring adopts a flattened envelope conformation. The dihedral angle between the fluoro-substituted benzene ring and the phenyl ring is 69.20?(5)°. In the crystal, a pair of C-H?O hydrogen bonds link neighbouring mol-ecules, forming an inversion dimer. The crystal structure is further consolidated by C-H?? inter-actions and by a ?-? inter-action with a centroid-centroid distance of 3.7379?(6)?Å.

| S-EPMC3435661 | biostudies-literature

6-Chloro-2-methyl-4-phenyl-3-[1-phenyl-5-(2-thien-yl)-4,5-dihydro-1H-pyrazol-3-yl]quinoline.

Project description:In the title mol-ecule, C(29)H(22)ClN(3)S, the quinoline ring system, thio-phene ring and phenyl ring substituents are inclined at angles of 71.70?(7), 59.26?(9) and 81.61?(9)°, respectively, to the 4,5-dihydro-pyrazole ring. In the 4-phenyl-quinoline ring system, the phenyl ring makes a dihedral angle of 62.49?(7)° with mean plane of quinoline ring system. In the crystal structure, mol-ecules are linked via weak inter-molecular C-H?N hydrogen bonds, forming an extended one-dimensional chain along the b axis and are further consolidated by C-H?? and ?-? stacking inter-actions [centroid-centroid distances = 3.7022?(10)?Å].

| S-EPMC2971145 | biostudies-literature

1-[3,5-Bis(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the asymmetric unit of the title compound, C(17)H(14)F(2)N(2)O, there are three independent mol-ecules (A, B and C) which differ slightly in the relative orientations of the two fluoro-phenyl rings. In mol-ecules A and C one of the fluoro-phenyl rings is disordered over two positions, with occupancy ratios of 0.72?(2):0.28?(2) for mol-ecule A and 0.67?(2):0.33?(2) for mol-ecule C. The dihedral angle between the two fluoro-phenyl rings in the independent mol-ecules lie in the range 70.3?(3)-84.0?(3)°. In the crystal structure, the mol-ecules are linked via inter-molecular C-H?O and C-H?F hydrogen bonds and ??? stacking inter-actions [centroid-centroid distance = 3.7508?(13)?Å], forming a three-dimensional network.

| S-EPMC2983722 | biostudies-literature

2-[5-(4-Fluoro-phen-yl)-3-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thia-zole.

Project description:In the title compound, C25H20FN3S, two independent mol-ecules comprise the asymmetric unit, which differ in the relative orientation of the fluoro-benzene ring with respect to the pyrazole ring to which it is attached [dihedral angles = 89.39?(17) and 75.23?(16)° in the two mol-ecules]. Each pyrazole ring adopts an envelope conformation with the methine C atom being the flap atom. There are additional twists in the mol-ecules, e.g. between the five-membered rings [dihedral angles = 18.23?(16) and 17.84?(16)°] and between the thia-zole and attached phenyl ring [10.26?(16) and 20.87?(15)°]. Overall, each mol-ecule has a T-shape. In the crystal, mol-ecules are connected into a three-dimensional architecture by weak C-H?? inter-actions.

| S-EPMC3588500 | biostudies-literature

1-[3,5-Bis(4-chloro-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:In the title compound, C(17)H(14)Cl(2)N(2)O, the dihedral angles between the pyrazole ring and the mean planes of the benzene and chloro-substituted benzene rings are 75.97?(1) and 16.63?(1)° respectively. In the crystal, two weak C-H?O inter-molecular hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distances = 3.774?(4) and 3.716?(7)?Å] are observed.

| S-EPMC3007262 | biostudies-literature

[3-(4-Chloro-phen-yl)-5-hydr-oxy-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl](3-pyrid-yl)methanone.

Project description:In the title compound, C(21)H(16)ClN(3)O(2), the dihedral angles formed by the pyrazole ring with the pyridyl, phenyl-ene and phenyl rings are 6.80?(5), 9.23?(5) and 74.96?(5)°, respectively. The phenyl and phenyl-ene rings are inclined at 80.14?(2)°. Intra-molecular O-H?O and C-H?N hydrogen bonds generate S(6) ring motifs. The crystal packing is strengthened by short inter-molecular O-H?N, C-H?O hydrogen bonds and ?-? stacking inter-actions with centroid-centroid distances of 3.6247?(5)-3.7205?(5)?Å, together with inter-molecular short O?N contacts [2.7682?(11)?Å]. Mol-ecules are linked into infinite chains along [100].

| S-EPMC2959893 | 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

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

Project description:In the title compound, C(21)H(16)BrFN(2), the fluoro-substituted benzene ring is disordered over two orientations about the C-F bond and the C-C bond between the benzene and pyrazole groups with a site-occupancy ratio of 0.516?(8):0.484?(8). The central pyrazole ring [maximum deviation = 0.035?(3)?Å] makes dihedral angles of 22.4?(2), 11.0?(2), 77.19?(16) and 7.44?(17)° with the two disorder components of the benzene ring, the bromo-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into a layer parallel to the bc plane through C-H?? inter-actions.

| S-EPMC3435702 | biostudies-literature

6-Chloro-3-[5-(3-meth-oxy-8-methyl-4-quinol-yl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-2-methyl-4-phenyl-quinoline.

Project description:In the title compound, C(36)H(29)ClN(4)O, the dihydro-pyrazole ring adopts an envelope conformation. The two quinoline ring systems (r.m.s. deviations = 0.029 and 0.018?Å) are oriented at a dihedral angle of 71.43?(4)°. One of the quinoline rings makes a dihedral angle of 65.40?(7)° with the phenyl substituent. In the crystal, mol-ecules are linked into chains along the b axis by inter-molecular C-H?N hydrogen bonds. In addition, C-H?? and ?-? [centroid-centroid distance = 3.7325?(8)?Å] inter-actions are observed.

| S-EPMC2971305 | 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