Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-{1-[4-(4-Bromo-phen-yl)-1,3-thia-zol-2-yl]-5-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazole.

ABSTRACT: In the title compound, C(28)H(22)BrFN(6)S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia-zole [18.81?(15)°] and triazole [1.83?(16)°] rings indicate a twist in the mol-ecule. A further twist is evident by the dihedral angle of 64.48?(16)° between the triazole ring and the attached benzene ring. In the crystal, C-H?N, C-H?F, C-H?? and ?-? inter-actions [occurring between the thia-zole and triazole rings, centroid-centroid distance = 3.571?(2)?Å] link mol-ecules into a three-dimensional architecture. The sample studied was a non-merohedral twin; the minor twin component refined to 47.16?(7)%.

SUBMITTER: Abdel-Wahab BF

PROVIDER: S-EPMC3379506 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-{1-[4-(4-Bromo-phen-yl)-1,3-thia-zol-2-yl]-5-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazole.

Abdel-Wahab Bakr F BF Abdel-Wahab Bakr F BF Mohamed Hanan A HA Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20120531 Pt 6

In the title compound, C(28)H(22)BrFN(6)S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia-zole [18.81 (15)°] and triazole [1.83 (16)°] rings indicate a twist in the mol-ecule. A further twist is evident by the dihedral angle of 64.48 (16)° between the triazole ring and the attached benzene ring. In the crystal, C-H⋯N, C-H⋯F, C-H⋯π and π-π inter-actions ...[more]

PMID: 22719704

Similar Datasets

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

Project description:In the title compound, C28H23FN6S, the pyrazole ring adopts an envelope conformation, with the methine C atom being the flap atom. With respect to this ring, the 2-thienyl, triazole and fluoro-benzene rings are approximately coplanar, coplanar and perpendicular, respectively [dihedral angles = 8.56?(17), 6.03?(19) and 73.1?(2)°, respectively] so that to a first approximation the mol-ecule has a T-shape. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by C-H?F (involving a bifurcated F atom), C-H?S and C-H?? inter-actions.

| S-EPMC3629653 | biostudies-literature

Ethyl 1-[(2-chloro-1,3-thia-zol-5-yl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylate.

Project description:In the title compound, C(10)H(11)ClN(4)O(2)S, the triazole ring carries methyl and ethoxy-carbonyl groups and is bound via a methyl-ene bridge to a chloro-thia-zole unit. There is also evidence for significant electron delocalization in the triazolyl system. Intra- and inter-molecular C-H⋯O hydrogen bonds together with strong π-π stacking inter-actions [centroid-centroid distance 3.620 (1) Å] stabilize the structure.

| S-EPMC2960093 | biostudies-literature

Methyl 5-methyl-1-(1H-pyrazol-3-yl)-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C8H9N5O2, contains two independent mol-ecules (A and B) in which the dihedral angles between the triazole and pyrazole rings are 4.80?(14) and 8.45?(16)°. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds into supra-molecular independent A and B chains propagating along the b-axis direction. The crystal structure also features ?-? stacking between the aromatic rings of adjacent chains, the centroid-centroid separations being 3.8001?(15), 3.8078?(17), 3.8190?(14) and 3.8421?(15)?Å.

| S-EPMC4120607 | 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

4-[3,4-Dimethyl-1-(4-methyl-phen-yl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]-3,4-dimethyl-1-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-5-one.

Project description:In the title compound, C(24)H(26)N(4)O(2), the complete mol-ecule is generated by the application of twofold symmetry. The pyrazole ring is approximately planar [r.m.s. deviation = 0.026 Å] and the benzene ring is twisted out of this plane [dihedral angle = 21.94 (7)°]. A twist in the mol-ecule about the central C-C bond [1.566 (3) Å] is also evident [C-C-C-C torsion angle = 44.30 (14)°]. Supra-molecular layers in the bc plane are formed in the crystal packing via C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3343962 | biostudies-literature

4-{2-[5-(4-Chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]thia-zol-4-yl}benzonitrile.

Project description:The asymmetric unit of the title compound, C(25)H(14)ClFN(4)S, contains two independent mol-ecules (A and B). Each mol-ecule consists of five rings, namely chloro-phenyl, fluoro-phenyl, 1H-pyrazole, thia-zole and benzonitrile. In mol-ecule A, the 1H-pyrazole ring makes dihedral angles of 52.54 (8), 35.96 (8) and 15.43 (8)° with respect to the attached chloro-phenyl, fluoro-phenyl and thia-zole rings. The corresponding values in mol-ecule B are 51.65 (8), 37.26 (8) and 8.32 (8)°. In the crystal, mol-ecules are linked into dimers by C-H⋯N hydrogen bonds, generating R(2) (2)(10) ring motifs. These dimers are further linked into two-dimensional arrays parallel to the ab plane via inter-molecular weak C-H⋯N and C-H⋯F hydrogen bonds. The crystal structure is further stabilized by weak π-π inter-actions [with centroid-centroid distances of 3.4303 (9) and 3.6826 (9) Å] and weak C-H⋯π inter-actions.

| S-EPMC3007991 | biostudies-literature

1-{1-[(2-Chloro-thia-zol-5-yl)meth-yl]-5-methyl-1H-1,2,3-triazol-4-yl}ethanone.

Project description:In the title compound, C(9)H(9)ClN(4)OS, the two rings enclose a dihedral angle of 84.67?(11)°. Inter-molecular C-H?O and C-H?N hydrogen bonds stabilize the crystal packing.

| S-EPMC2971258 | biostudies-literature

Crystal structure of 4-phenyl-1-{2-[(2,4,6-tri-methyl-phen-yl)selan-yl]phen-yl}-1H-1,2,3-triazole.

Project description:In the title compound, C23H21N3Se, the C-bound phenyl ring is almost coplanar with the central five-membered ring [dihedral angle = 2.84 (10)°], but the N-bound benzene ring is inclined [dihedral angle = 47.52 (10)°]. The dihedral angle between the Se-bound rings is 69.24 (9)°. An intra-molecular Se⋯N inter-action of 3.0248 (15) Å is noted. In the crystal, C-H⋯π inter-actions connect mol-ecules into double layers that stack along the a axis with no directional inter-actions between them.

| S-EPMC4350715 | biostudies-literature

5-(4-Fluoro-phen-yl)-3-[5-methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazol-4-yl]-4,5-dihydro-1H-pyrazole-1-carbothio-amide.

Project description:In the title compound, C(20)H(19)FN(6)S, the pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angle between the least-squares plane through the pyrazole and triazole rings is 7.59?(9)°, and the triazole and attached benzene ring form a dihedral angle of 74.79?(9)°. The thio-urea group is coplanar with the pyrazole ring [N-N-C-S torsion angle = -179.93?(11)°], which enables the formation of an intra-molecular N-H?N hydrogen bond. In the crystal, inversion-related mol-ecules associate via N-H?S hydrogen bonds and eight-membered {?HNCS}(2) synthons feature in the crystal packing. These synthons are connected into supra-molecular chains along the a axis via N-H?F hydrogen bonds, and the chains are consolidated into layers in the ab plane via C-H?S and C-H?F contacts.

| S-EPMC3379505 | biostudies-literature

Ethyl 5-methyl-1-(4-nitro-phen-yl)-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:In the title compound, C(12)H(12)N(4)O(4), the 1,2,3-triazole ring and the nitro group form dihedral angles of 37.93?(5) and 8.97?(12)°, respectively, with the phenyl ring. The mol-ecular structure is stabilized by an intra-molecular C-H?O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked by C-H?N hydrogen bonds into layers lying parallel to (100). The crystal structure is further consolidated by ?-? [centroid-centroid distance = 3.6059?(6)?Å] inter-actions.

| S-EPMC3200591 | 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