Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(4-Chloro-phen-yl)-1-[(E)-1-(4-chloro-phen-yl)-2-(4-methyl-phenyl-sulfan-yl)ethen-yl]-4-(4-methyl-phenyl-sulfan-yl)-1H-pyrazole.

ABSTRACT: In the title compound, C(31)H(24)Cl(2)N(2)S(2), the pyrazole ring adopts planar conformation with a maximum deviation of 0.002?(2)?Å. The chloro-phenyl rings are twisted out of the plane of the pyrazole ring by 75.1?(1) and 39.5?(1)°. The crystal packing is controlled by weak intermolecular C-H?? interactions.

SUBMITTER: Ramesh P

PROVIDER: S-EPMC2971206 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(4-Chloro-phen-yl)-1-[(E)-1-(4-chloro-phen-yl)-2-(4-methyl-phenyl-sulfan-yl)ethen-yl]-4-(4-methyl-phenyl-sulfan-yl)-1H-pyrazole.

Ramesh P P Manikannan Ramaiyan R Muthusubramanian S S Sundaresan S S SS Ponnuswamy M N MN

Acta crystallographica. Section E, Structure reports online 20091028 Pt 11

In the title compound, C(31)H(24)Cl(2)N(2)S(2), the pyrazole ring adopts planar conformation with a maximum deviation of 0.002 (2) Å. The chloro-phenyl rings are twisted out of the plane of the pyrazole ring by 75.1 (1) and 39.5 (1)°. The crystal packing is controlled by weak intermolecular C-H⋯π interactions. ...[more]

PMID: 21578467

Similar Datasets

4-(4-Chloro-phenyl-sulfan-yl)-1-[(E)-2-(4-chloro-phenyl-sulfan-yl)-1-phenyl-ethen-yl]-3-phenyl-1H-pyrazole.

Project description:In the title compound, C(29)H(20)Cl(2)N(2)S(2), the pyrazole ring adopts a planar conformation. The chlorophenyl rings are twisted from the pyrazole ring at angles of 52.74?(14) and 29.92?(13)°, respectively. The crystal structure is stabilized by C-H?N and C-H?? inter-actions.

| S-EPMC2959571 | biostudies-literature

Crystal structure of 3-(4-methyl-phen-yl)-1-phenyl-5-[(E)-2-phenyl-ethen-yl]-1H-pyrazole.

Project description:In the title compound, C24H20N2, the dihedral angles between the pyrazole ring and the pendant phenyl, toluoyl and phenyl-ethenyl rings are 41.50 (8), 4.41 (8) and 31.07 (8)°, respectively. In the crystal, inversion dimers linked by a π-π stacking inter-actions between the phenyl-ethenyl rings are observed [centroid-centroid separation = 3.5857 (9) Å].

| S-EPMC4719956 | biostudies-literature

4-(Cyclo-hexyl-sulfan-yl)-1-[(E)-2-(cyclo-hexyl-sulfan-yl)-1-phenyl-ethen-yl]-3-phenyl-1H-pyrazole.

Project description:In the title compound, C(29)H(34)N(2)S(2), the pyrazole ring is planar and both cyclo-hexane rings adopt chair conformations. The dihedral angles between the pyrazole ring and the two benzene rings are 59.9?(2) and 19.8?(2)°. The conformation and packing of the mol-ecules in the unit cell are stabilized by a weak intra-molecular C-H?S and C-H?N interactions, in addition to van der Waals forces.

| S-EPMC2959566 | biostudies-literature

5-(4-Chloro-phen-oxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C17H13ClN2O2, the phenyl and chloro-benzene rings are inclined to the central pyrazole ring at 40.84?(9) and 65.30?(9)°, respectively. In the crystal, pairs of C-H?? inter-actions link the mol-ecules into inversion dimers and C-H?O hydrogen bonds link these dimers into columns extended in [010]. The crystal packing exhibits short inter-molecular O?Cl contacts of 3.0913?(16)?Å.

| S-EPMC4011310 | 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

5-(4-Chloro-phen-yl)-1-(2,4-dichloro-phen-yl)-4-methyl-1H-pyrazole-3-carboxylic acid.

Project description:The asymmetric unit of the title compound, C(17)H(11)Cl(3)N(2)O(2), contains two independent mol-ecules; the pyrazole rings are oriented with respect to the chloro-phenyl and dichloro-phenyl rings at dihedral angles of 43.00?(3) and 65.06?(4)°, respectively, in one mol-ecule, and 51.17?(3) and 69.99?(3)°, respectively, in the other. Pairs of inter-molecular O-H?O hydrogen bonds link the mol-ecules into dimers. In the crystal structure, there are ?-? contacts between the pyrazole rings and dichloro-phenyl rings [centroid-centroid distances = 3.859?(3) and 3.835?(3)?Å].

| S-EPMC2960141 | biostudies-literature

Ethyl 1-(4-methyl-phen-yl)-5-phenyl-4-phenyl-sulfon-yl-1H-pyrazole-3-carboxyl-ate.

Project description:The title compound, C(25)H(22)N(2)O(4)S, features a tetra-substituted pyrazole ring. The dihedral angles formed between the five-membered ring (r.m.s. deviation = 0.007?Å) and the N- and C-bound phenyl rings are 48.10?(7) and 72.01?(7) °, respectively, indicating that the planes through the residues are significantly twisted from the plane through the heterocycle. The ester-CO(2) group is also twisted out of this plane, with an O-C-C-N torsion angle of -29.04?(11)°. The sulfonyl-O atoms lie to one side of the pyrazole plane and the sulfonyl-phenyl ring to the other. The dihedral angle between the two ring planes is 70.63?(7) °. Supra-molecular arrays are formed in the crystal structure sustained by C-H?O and C-H??(pyrazole) inter-actions and methyl-C-H??(N-bound benzene) contacts.

| S-EPMC3201465 | biostudies-literature

3-(3-Chloro-2-hy-droxy-phen-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde.

Project description:In the title compound, C(16)H(11)ClN(2)O(2), the pyrazole ring makes dihedral angles of 11.88?(13) and 22.33?(13)° with the 3-chloro-2-hy-droxy-benzene group and phenyl rings, respectively. The phenolic hy-droxy group forms an intra-molecular O-H?N hydrogen bond with the imine N atom of the pyrazole unit. The formyl group is virtually coplanar with the pyrazole ring [dihedral angle = 4.5?(19)°] and acts as an acceptor in an intra-molecular C-H?O hydrogen bond closing seven-membered ring. In the crystal, adjacent mol-ecules are linked through C-H?O hydrogen bonds into infinite chains along the b axis.

| S-EPMC3201353 | biostudies-literature

1-Methyl-3-trifluoro-methyl-5-[(3-chloro-phen-yl)sulfanyl]-1H-pyrazole-4-carbaldehyde O-(4-chloro-benzo-yl)oxime.

Project description:In the title compound, C(19)H(12)Cl(2)F(3)N(3)O(2)S, the 3-chloro-phenyl and 4-chloro-phenyl rings form dihedral angles 89.5 (2) and 11.4 (2)°, respectively, with the pyrazole ring. In the crystal, mol-ecules related by translation along the a axis are linked into chains via C-H⋯N hydrogen bonds.

| S-EPMC3238989 | biostudies-literature

N-(2-Chloro-phen-yl)-2-({5-[4-(methyl-sulfan-yl)benz-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfan-yl)acetamide.

Project description:In the title mol-ecule, C(24)H(21)ClN(4)OS(2), the central 1,2,4-triazole ring forms dihedral angles of 89.05?(9), 86.66?(9) and 82.70?(10)° with the chloro-substituted benzene ring, the methyl-sulfanyl-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into sheets parallel to (100) by inter-molecular N-H?N and weak C-H?O hydrogen bonds.

| S-EPMC3213509 | 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