Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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].

SUBMITTER: Kumar B

PROVIDER: S-EPMC4571383 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Kumar Balbir B Bhardwaj Madhvi M Paul Satya S Kant Rajni R Gupta Vivek K VK

Acta crystallographica. Section E, Crystallographic communications 20150704 Pt 8

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]. ...[more]

PMID: 26396783

Similar Datasets

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

Project description:In the title compound, C21H17N3OSe, the dihedral angles between the central five-membered ring and the C- and N-bound rings are 17.89 (10) and 42.35 (10)°, respectively, indicating the mol-ecule is twisted. The dihedral angle between the Se-bound rings is 85.36 (10)°. A close intra-molecular Se⋯O contact of 2.8507 (13) Å is noted. In the crystal, C-H⋯O, C-H⋯N and C-H⋯π inter-actions lead to the formation of supra-molecular layers parallel to (011); these stack with no specific inter-molecular inter-actions between them.

| S-EPMC4350762 | biostudies-literature

Crystal structure of 4,5-bis-(3,4,5-tri-meth-oxy-phen-yl)-2H-1,2,3-triazole methanol monosolvate.

Project description:The title compound, C20H23N3O6·CH3OH, was synthesized by [3 + 2] cyclo-addition of (Z)-2,3-bis-(3,4,5-tri-meth-oxy-phen-yl)acrylo-nitrile with sodium azide and ammonium chloride in DMF/water. The central nitro-gen of the triazole ring is protonated. The dihedral angles between the triazole ring and the 3,4,5-tri-meth-oxy-phenyl ring planes are 34.31 (4) and 45.03 (5)°, while that between the 3,4,5-tri-meth-oxy-phenyl rings is 51.87 (5)°. In the crystal, the mol-ecules, along with two methanol solvent mol-ecules are linked into an R (4) 4(10) centrosymmetric dimer by N-H⋯O and O-H⋯N hydrogen bonds.

| S-EPMC4257191 | biostudies-literature

Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-chloro-phen-yl)-5-cyclo-propyl-1-(4-meth-oxy-phen-yl)-1H-1,2,3-triazole-4-carboxamide.

Project description:The title compound, C19H17ClN4O2, was obtained via a two-step synthesis involving the enol-mediated click Dimroth reaction of 4-azido-anisole with methyl 3-cyclo-propyl-3-oxo-propano-ate leading to the 5-cyclo-propyl-1-(4-meth-oxy-phen-yl)-1H-1,2,3-triazole-4-carb-oxy-lic acid and subsequent acid amidation with 4-chloro-aniline by 1,1'-carbonyl-diimidazole (CDI). It crystallizes in space group P21/n, with one mol-ecule in the asymmetric unit. In the extended structure, two mol-ecules arranged in a near coplanar fashion relative to the triazole ring planes are inter-connected by N-H⋯N and C-H⋯N hydrogen bonds into a homodimer. The formation of dimers is a consequence of the above inter-action and the edge-to-face stacking of aromatic rings, which are turned by 58.0 (3)° relative to each other. The dimers are linked by C-H⋯O inter-actions into ribbons. DFT calculations demonstrate that the frontier mol-ecular orbitals are well separated in energy and the HOMO is largely localized on the 4-chloro-phenyl amide motif while the LUMO is associated with aryl-triazole grouping. A Hirshfeld surface analysis was performed to further analyse the inter-molecular inter-actions.

| S-EPMC7199270 | biostudies-literature

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

Project description: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].

| S-EPMC4051032 | biostudies-literature

4-(3-Fluoro-4-meth-oxy-phen-yl)-1-(4-meth-oxy-phen-yl)-5-(3,4,5-trimeth-oxy-phen-yl)-1H-imidazole.

Project description:In the title mol-ecule, C(26)H(25)FN(2)O(5), the fluoro-meth-oxy-, meth-oxy- and trimeth-oxy-substituted benzene rings form dihedral angles of 12.65 (2), 84.15 (2) and 55.67 (2)°, respectively, with the imidazole ring. The crystal structure is stabilized weak inter-molecular C-H⋯F and C-H⋯O hydrogen bonds.

| S-EPMC3011382 | biostudies-literature

Crystal structure, Hirshfeld surface analysis, inter-action energy and DFT studies of 4-[(4-allyl-2-meth-oxy-phen-oxy)meth-yl]-1-(4-meth-oxy-phen-yl)-1<i>H</i>-1,2,3-triazole.

Project description:In the title mol-ecule, C20H21N3O3, the allyl substituent is rotated out of the plane of its attached phenyl ring [torsion angle 100.66 (15)°]. In the crystal, C-HMthphn⋯OMthphn (Mthphn = meth-oxy-phen-yl) hydrogen bonds lead to the formation of (100) layers that are connected into a three-dimensional network by C-H⋯π(ring) inter-actions, together with π-π stacking inter-actions [centroid-to-centroid distance = 3.7318 (10) Å] between parallel phenyl rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (48.7%) and H⋯C/C⋯H (23.3%) inter-actions. Computational chemistry reveals that the C-HMthphn⋯OMthphn hydrogen bond energy is 47.1 kJ mol-1. The theoretical structure, optimized by density functional theory (DFT) at the B3LYP/ 6-311 G(d,p) level, is compared with the experimentally determined mol-ecular structure. The HOMO-LUMO behaviour was elucidated to determine the energy gap.

| S-EPMC7273996 | biostudies-literature

Comparison of crystal structures of 4-(benzo[b]thio-phen-2-yl)-5-(3,4,5-tri-meth-oxy-phen-yl)-2H-1,2,3-triazole and 4-(benzo[b]thio-phen-2-yl)-2-methyl-5-(3,4,5-tri-meth-oxy-phen-yl)-2H-1,2,3-triazole.

Project description:The title compound, C19H17N3O3S (I), was prepared by a [3 + 2]cyclo-addition azide condensation reaction using sodium azide and l-proline as a Lewis base catalyst. N-Methyl-ation of compound (I) using CH3I gave compound (II), C20H19N3O3S. The benzo-thio-phene ring systems in (I) and (II) are almost planar, with r.m.s deviations from the mean plane = 0.0205 (14) in (I) and 0.016 (2) Å in (II). In (I) and (II), the triazole rings make dihedral angles of 32.68 (5) and 10.43 (8)°, respectively, with the mean planes of the benzo-thio-phene ring systems. The trimeth-oxy phenyl rings make dihedral angles with the benzo-thio-phene rings of 38.48 (4) in (I) and 60.43 (5)° in (II). In the crystal of (I), the mol-ecules are linked into chains by N-H⋯O hydrogen bonds with R (2) 1(5) ring motifs. After the N-methyl-ation of structure (I), no hydrogen-bonding inter-actions were observed for structure (II). The crystal structure of (II) has a minor component of disorder that corresponds to a 180° flip of the benzo-thio-phene ring system [occupancy ratio 0.9363 (14):0.0637 (14)].

| S-EPMC4257340 | 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

1-[4-Chloro-3-(trifluoro-meth-yl)phen-yl]-4-phenyl-1H-1,2,3-triazole.

Project description:In the title compound, C(15)H(9)ClF(3)N(3), the phenyl and chloro-trifluoro-methyl benzene rings are twisted with respect to the planar triazole group, making dihedral angles of 21.29 (12) and 32.19 (11)°, respectively. In the crystal, the mol-ecules pack in a head-to-tail arrangement along the a axis with closest inter-centroid distances between the triazole rings of 3.7372 (12) Å.

| S-EPMC3515254 | biostudies-literature

1-(1H-1,2,3-Benzotriazol-1-yl)-2-(4-meth-oxy-phen-yl)ethanone.

Project description:In the title compound, C(15)H(13)N(3)O(2), the dihedral angle between the benzotriazole ring system (r.m.s. deviation = 0.0124?Å) and the benzene ring is 76.21?(3)°. The meth-oxy C atom deviates from its benzene ring plane by 0.063?(2)Å. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(12) loops.

| S-EPMC3515306 | 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