Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-[4-Bromo-2-(tri-fluoro-meth-oxy)phen-yl]-3-methyl-1H-1,2,4-triazole.

ABSTRACT: In the title compound, C10H7BrF3N3O, the dihedral angle between the benzene and triazole rings is 23.17?(12)° and the C atom of the -CF3 group deviates from its attached ring plane by 1.147?(3)?Å. In the crystal, mol-ecules are linked by C-H?N inter-actions, generating C(7) chains running along [010].

SUBMITTER: Sandeep C

PROVIDER: S-EPMC4051032 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-[4-Bromo-2-(tri-fluoro-meth-oxy)phen-yl]-3-methyl-1H-1,2,4-triazole.

Sandeep C C Padmashali Basavaraj B Suchetan P A PA Kulkarni Rashmi S RS

Acta crystallographica. Section E, Structure reports online 20140510 Pt 6

In the title compound, C10H7BrF3N3O, the dihedral angle between the benzene and triazole rings is 23.17 (12)° and the C atom of the -CF3 group deviates from its attached ring plane by 1.147 (3) Å. In the crystal, mol-ecules are linked by C-H⋯N inter-actions, generating C(7) chains running along [010]. ...[more]

PMID: 24940238

Similar Datasets

1-[4-(Difluoro-meth-oxy)phen-yl]-N-(3,4-dimeth-oxy-phen-yl)-1H-1,2,4-triazole-3-carboxamide.

Project description:Two crystallographically independent mol-ecules, A and B, with similar conformations are present in the asymmetric unit of the title compound, C(18)H(16)F(2)N(4)O(4). In mol-ecule A, the plane of the 1,2,4-triazole ring is tilted relative of the 4-difluoro-meth-oxy-substituted and the 3,4-dimeth-oxy-substituted benzene rings by 6.5 (2) and 16.4 (1)°, respectively. The -CHF(2) group is twisted away from the plane of the benzene ring, with a dihedral angle between the O-C bond of the OCHF(2) group and the plane of the adjacent phenyl ring of 38.6 (3)°. The corresponding parameters for mol-ecule B are 7.7 (1), 9.5 (2) and 25.2 (2)°. In both mol-ecules, the conformations are stabilized by intra-molecular N-H⋯N and C-H⋯O hydrogen bonds. There are also C-H⋯π contacts between the methyl groups and the benzene rings, and π-π stacking inter-actions between the benzene rings of adjacent parallel A mol-ecules [centroid-centroid distance = 3.8942 (17) Å]. π-π inter-actions are also observed between the triazole ring and one of the benzene rings of parallel B mol-ecules [centroid-centroid distance = 3.7055 (16) Å].

| S-EPMC3007844 | biostudies-literature

5-[(E)-Meth-oxy(phen-yl)methyl-idene]-1,3,4-triphenyl-4,5-dihydro-1H-1,2,4-triazole.

Project description:In the title compound, C28H23N3O, the 1,2,4-triazole ring deviates slightly from planarity adopting a (N3)TC2 conformation which is distorted towards an EC2 conformation. The plane around the ethyl-ene unit makes a dihedral angle of 17.32?(11)° with the mean plane [r.m.s. deviation = 0.036?(1)?Å] of the 1,2,4-triazole fragment. The dihedral angles between the four phenyl rings and the 1,2,4-triazole ring are 31.01?(10), 49.01?(8), 78.55?(6) and 41.51?(9)°. In the crystal, mol-ecules are linked along [100] by weak C-H?O hydrogen bonds.

| S-EPMC3588847 | biostudies-other

1-(4-Meth-oxy-phen-yl)-2-[4-(tri-fluoro-meth-yl)phen-yl]-1H-phenanthro[9,10-d]imidazole.

Project description:In the title compound, C29H19F3N2O, a phenanthroline-fused imidazole tetra-cyclic system, the fused benzene rings deviate slightly from the central ring and make dihedral angles with this ring of 3.47?(8) and 3.05?(8)°. The tri-fluoro-methyl-phenyl ring is roughly coplanar with the phenanthroline-fused imidazole tetra-cyclic system [dihedral angle = 11.02?(6)°], while the meth-oxy-phenyl ring is almost perpendicular [dihedral angle = 87.65?(6)°]. There are intra-molecular C-H ?? inter-actions involving the meth-oxy-phenyl ring and the central phenanthroline ring, as well as an inter-molecular C-H?? inter-action involving the phenanthroline ring. In addition, there is an inter-molecular ?-? inter-action involving the central phenanthroline ring and the tri-fluoro-methyl-phenyl ring [centroid-centroid distance = 3.685?(2)?Å], as well as C-H?N inter-actions linking the mol-ecules into dimers.

| S-EPMC3793785 | biostudies-literature

Crystal structure of 1-(4-fluoro-phen-yl)-4-(4-meth-oxy-phen-yl)-1H-1,2,3-triazole.

Project description:In the title compound, C15H12FN3O, the triazole ring forms dihedral angles of 30.57 (8) and 21.81 (9)° with the fluoro-substituted and meth-oxy-substituted benzene rings, respectively. The dihedral angle between the benzene rings is 51.53 (7)°. In the crystal, π-π inter-actions between the triazole rings [centroid-centroid seperations = 3.774 (2) and 3.841 (2) Å] form chains along [010].

| S-EPMC4571383 | biostudies-literature

3-(1-Adamant-yl)-1-{[4-(2-meth-oxy-phen-yl)piperazin-1-yl]meth-yl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C(25)H(35)N(5)OS, is a functionalized triazoline-3-thione with substituted piperazine and adamantyl substituents attached at the 2- and 5-positions, respectively, of a triazole spacer with an approximately C-shaped conformation of the mol-ecule. The piperazine ring adopts a chair conformation.

| S-EPMC3006920 | biostudies-literature

2-[4-(Tri-fluoro-meth-yl)phen-yl]-1H-benzimidazole.

Project description:In the title compound, C14H9F3N2, the mean planes of the benzimidazole ring system and the tri-fluoro-methyl-substituted benzene ring form a dihedral angle of 30.1?(1)°. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds into chains along [010]. Weak C-H?F hydrogen bonds and a weak C-H?? inter-action connect the chains into a two-dimensional network parallel to (001).

| S-EPMC4120605 | biostudies-literature

3-[(4-Phen-oxy-phen-yl)sulfan-yl]-5-phenyl-1H-1,2,4-triazole.

Project description:The title compound, C20H15N3OS, is V-shaped. In the 4-phen-oxy-phenyl group, the two rings are inclined to one another by 74.52?(13)°. These rings are inclined to the triazole ring by 72.20?(15) and 72.30?(15)°, respectively. The phenyl ring is inclined to the triazole ring by 10.85?(12)°. In the crystal, mol-ecules are linked via N-H?N hydrogen bonds, forming chains propagating along [010]. These chains are linked via pairs of C-H?S hydrogen bonds, forming sheets lying parallel to the ac plane.

| S-EPMC4011301 | biostudies-literature

Crystal structures of 3-fluoro-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide, 3-bromo-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide and 3-iodo-N-[2-(tri-fluoro-meth-yl)phen-yl]benzamide.

Project description:In the title compounds, C14H9F4NO, (I), C14H9BrF3NO, (II), and C14H9F3INO, (III), the two benzene rings are inclined to one another by 43.94?(8)° in mol-ecule A and 55.66?(7)° in mol-ecule B of compound (I), which crystallizes with two independent mol-ecules in the asymmetric unit, but by only 10.40?(12)° in compound (II) and 12.5?(2)° in compound (III). In the crystals of all three compounds, N-H?O hydrogen bonds link the mol-ecules to form chains propagating along the a-axis direction for (I), and along the b-axis direction for (II) and (III). In the crystal of (I), -A-B-A-B- chains are linked by C-H?O hydrogen bonds, forming layers parallel to (010). Within the layers there are weak offset ?-? inter-actions present [inter-centroid distances = 3.868?(1) and 3.855?(1)?Å]. In the crystals of (II) and (III), the chains are linked via short halogen-halogen contacts [Br?Br = 3.6141?(4)?Å in (II) and I?I = 3.7797?(5)?Å in (III)], resulting in the formation of ribbons propagating along the b-axis direction.

| S-EPMC4908555 | biostudies-literature

3-(Adamantan-1-yl)-4-methyl-1-({4-[3-(tri-fluoro-meth-yl)phen-yl]piperazin-1-yl}meth-yl)-4,5-di-hydro-1H-1,2,4-triazole-5-thione.

Project description:In the title compound, C25H32F3N5S, two independent mol-ecules comprise the asymmetric unit and are related across a pseudo-centre of inversion. The piperazine rings have chair conformations with each N-bound substituent occupying an equatorial position so that the dihedral angles between the planes of the triazole and benzene ring are 78.20?(19) and 79.10?(19)° for the two independent mol-ecules, indicating that the mol-ecules have an L-shape. In the crystal, a three-dimensional architecture is stabilized by C-H?? inter-actions. The crystal studied was an inversion twin with the fractional contribution of the minor component being 0.27?(9).

| S-EPMC3648232 | biostudies-other

5-(5-Bromo-2-meth-oxy-phen-yl)-2-fluoro-pyridine.

Project description:In the title compound, C(12)H(9)BrFNO, the dihedral angle between the aromatic rings is 51.39 (5)°; the C atom of the meth-oxy group is close to being coplanar with its attached ring (r.m.s. deviation = 0.0172 Å] and is oriented away from the pyridine ring. In the crystal, mol-ecules inter-act by van der Waals forces.

| S-EPMC3435681 | 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