Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-1-(1-Benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-3-(4-fluoro-phen-yl)prop-2-en-1-one.

ABSTRACT: The asymmetric unit of the title compound, C(19)H(16)FN(3)O, contains two crystallographically independent mol-ecules. The triazole rings in both mol-ecules are essentially planar with maximum deviations of 0.002?(1) and 0.001?(1)?Å. The dihedral angles between the benzene and fluorophenyl rings are 79.36?(9) and 89.40?(10)° in the two molecules. In the crystal, the two independent mol-ecules are linked by C-H?N hydrogen bonds, forming dimers. Furthermore, the crystal structure is stabilized by C-H?? inter-actions.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3201442 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-1-(1-Benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-3-(4-fluoro-phen-yl)prop-2-en-1-one.

Fun Hoong-Kun HK Hemamalini Madhukar M Shanmugavelan Poovan P Ponnuswamy Alagusundaram A Jagatheesan Rathinavel R

Acta crystallographica. Section E, Structure reports online 20110930 Pt 10

The asymmetric unit of the title compound, C(19)H(16)FN(3)O, contains two crystallographically independent mol-ecules. The triazole rings in both mol-ecules are essentially planar with maximum deviations of 0.002 (1) and 0.001 (1) Å. The dihedral angles between the benzene and fluorophenyl rings are 79.36 (9) and 89.40 (10)° in the two molecules. In the crystal, the two independent mol-ecules are linked by C-H⋯N hydrogen bonds, forming dimers. Furthermore, the crystal structure is stabilized by ...[more]

PMID: 22065516

Similar Datasets

(2E)-3-(4-Fluoro-phen-yl)-1-[5-methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazol-4-yl]prop-2-en-1-one.

Project description:With respect to the triazole ring in the title compound, C19H16FN3O, the p-tolyl ring is inclined [dihedral angle = 51.79?(11)°], whereas the chalcone residue is almost coplanar [O-C-C-N and C-C-C-C torsion angles = -178.71?(19) and 178.42?(18)°, respectively]. The conformation about the C=C bond [1.328?(3)?Å] is E, and the triazole methyl group and the carbonyl O atom are syn. In the crystal, centrosymmetrically related mol-ecules are connected by ?-? inter-actions between the triazole and p-tolyl rings [centroid-centroid distance = 3.6599?(12)?Å] and these are linked into a three-dimensional architecture by C-H?N and C-H?? inter-actions.

| S-EPMC3647839 | biostudies-other

4-(1-Methyl-eth-yl)-N-((E)-4-{[1-(prop-2-en-1-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}benzyl-idene)aniline.

Project description:In the title compound, C(22)H(24)N(4)O, the terminal and central benzene rings make dihedral angles of 52.7?(3) and 43.8?(2)°, respectively, with the triazole ring. The dihedral angle between the benzene rings is 8.9?(2)°. The crystal structure features C-H?? inter-actions. The atoms of the terminal propenyl group are disordered over two sets of sites, with a refined occupancy ratio of 0.714?(14):0.286?(14).

| S-EPMC3569780 | biostudies-literature

(E)-Benz-yl(4-{[1-(prop-2-en-1-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}benzyl-idene)amine.

Project description:The triazole ring of the title compound, C20H20N4O, is normal to the central benzene ring, making a dihedral angle of 90.0?(3)°, and forms a dihedral angle of 69.2?(3)° with the terminal phenyl ring. The dihedral angle between the phenyl and benzene rings is 88.2?(3)°. The atoms of the terminal propenyl group are disordered over two sets of sites, with a site-occupancy ratio of 0.663?(13):0.337?(13). In the crystal, C-H?N contacts lead to the formation of a layer structure extending parallel to (011). Two weak C-H?? inter-actions are also observed.

| S-EPMC3998458 | 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

(Z)-1-(2,4-Difluoro-phen-yl)-3-(4-fluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(17)H(10)F(3)N(3)O, the C=C bond connecting the triazole ring and 4-fluoro-phenyl groups adopts a Z conformation. The triazole ring forms dihedral angles of 15.3?(1) and 63.5?(1)°, with the 2,4-difluoro-substituted and 4-fluoro-substituted benzene rings, respectively. The dihedral angle between the two benzene rings is 51.8?(1)°.

| S-EPMC3344134 | biostudies-literature

(E)-N-(4-{[1-(Prop-2-en-1-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}benzyl-idene)morpholin-4-amine.

Project description:The asymmetric unit of the title compound, C17H21N5O2, contains two crystallographically independent mol-ecules, which are linked by a C-H?N hydrogen bond. The morpholine rings of both mol-ecules adopt distorted chair conformations. The dihedral angles between the triazole and benzene rings are 12.8?(3)° in the first independent molecule in which the -N=C- group between the morpholine and benzene rings is disordered [site-occupancy ratio = 0.576?(7):0.424?(7)] and 88.1?(2)° in the second independent mol-ecule. In the crystal, mol-ecules are linked by C-H?N hydrogen bonds along the [100] direction. In addition, one weak C-H?? inter-action and two weak ?-? stacking inter-actions [centroid-centroid distances = 3.840?(3) and 3.823?(2)?Å] between the triazole rings of adjacent mol-ecules are observed. The atoms of the terminal propenyl groups in both mol-ecules are disordered over two sets of sites [site-occupancy ratios = 0.691?(10):0.309?(10) and 0.705?(15):0.295?(15)].

| S-EPMC3998471 | biostudies-literature

(E)-1-(1-Benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-3-phenyl-prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(19)H(17)N(3)O, contains two independent mol-ecules. In one mol-ecule, the essentially planar triazole ring [maximum deviation = 0.003?(2)?Å] forms dihedral angles of 5.57?(12) and 87.51?(12)° with the two phenyl rings, while in the other mol-ecule [maximum deviation in triazole ring = 0.001?(2)?Å] these angles are 1.55?(10) and 82.73?(11)°. The dihedral angles between the two phenyl rings in the two mol-ecules are 87.77?(13) and 81.22?(11)°. In the crystal, the independent mol-ecules are connected via a weak C-H?N hydrogen bond, forming dimers. Further stabilization is provided by weak C-H?? inter-actions.

| S-EPMC3201398 | biostudies-other

3,4-Dimeth-oxy-N-((E)-4-{[1-(prop-2-en-1-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}benzyl-idene)aniline.

Project description:In the title compound, C(21)H(22)N(4)O(3), the triazole ring is planar [maximum deviaton = 0.004 (1) Å] and makes dihedral angles of 26.21 (8) and 38.66 (8)° with the two benzene rings. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming zigzag chains along [1-11]. In addition, a weak C-H⋯π intreraction is also observed.

| S-EPMC3393938 | biostudies-literature

(E)-N-(1,3-Benzodioxol-5-yl)-1-(4-{[1-(prop-2-en-1-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}phen-yl)methanimine.

Project description:In the title compound, C20H18N4O3, the dihedral angles between the central benzene ring and the 1H-1,2,3-triazole ring and the fused benzene ring are 65.34?(19) and 3.64?(18)°, respectively. The dioxole ring adopts a shallow envelope conformation, with the methyl-ene C atom displaced by 0.156?(5)?Å from the other four atoms (r.m.s. deviation = 0.007Å). In the crystal, the mol-ecules are linked by C-H?O and C-H?N hydrogen bonds, generating a three-dimensional network.

| S-EPMC3790434 | biostudies-literature

(2E)-1-[5-Methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazol-4-yl]-3-[4-(piperidin-1-yl)phen-yl]prop-2-en-1-one.

Project description:Two independent mol-ecules comprise the asymmetric unit of the title compound, C24H26N4O. The major difference between them is found in the relative orientation of the triazole-bound p-tolyl group which have the opposite sense of twist [N-N-C-C torsion angles = 55.8?(3) and -49.8?(3)°]. The chalcone residue is almost coplanar with the triazole ring [N-C-C-O and C-C-C-C torsion angles = -178.9?(2) and -178.5?(2)°, respectively; cf. 177.9?(3) and 168.5?(3)°, respectively, in the second mol-ecule]. The conformation about each C=C double bond is E and in each case the triazole methyl group is syn to the carbonyl O atom. In the crystal, mol-ecules aggregate into layers parallel to (-113). The first independent mol-ecule self-associates into a layer via C-H?O and C-H?? inter-actions. By contrast, layers comprising the second independent mol-ecule do not feature specific inter-actions between mol-ecules. The global crystal packing comprises alternating layers.

| S-EPMC3647840 | biostudies-other

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