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Crystal structure of 1-mesityl-3-methyl-4-phenyl-1H-1,2,3-triazol-3-ium iodide.

ABSTRACT: In the cation of the title salt, C18H20N3 (+)·I(-), the mesityl and phenyl rings are inclined to the central triazolium ring by 61.39 (16) and 30.99 (16)°, respectively, and to one another by 37.75 (15)°. In the crystal, mol-ecules are linked via C-H⋯I hydrogen bonds, forming slabs parallel to the ab plane. Within the slabs there are weak π-π inter-actions present involving the mesityl and phenyl rings [inter-centroid distances are 3.8663 (18) and 3.8141 (18) Å].

SUBMITTER: Canseco-Gonzalez D

PROVIDER: S-EPMC4719969 | biostudies-literature |

REPOSITORIES: biostudies-literature

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(1-Phenyl-1H-1,2,3-triazol-4-yl)methyl pyridine-3-carboxyl-ate.

Project description:In the title compound, C(15)H(12)N(4)O(2), the dihedral angle between the planes of the nicotino-yloxy fragment and triazole ring is 88.61?(5)°. The dihedral angle between the planes of triazole and benzene rings is 16.54?(11)°. The crystal structure is stabilized by inter-molecular C-H?N, C-H?O and C-H??(triazole) hydrogen bonds and aromatic ?-? stacking inter-actions between the benzene and triazole rings [centroid-centroid distance = 3.895?(1)?Å].

| S-EPMC3007003 | biostudies-literature

Crystal structures of 2,6-bis-[(1H-1,2,4-triazol-1-yl)meth-yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl-ene)]bis-(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide.

Project description:In the structures of the 2,6-bis-(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C11H11N7, (I) and the iodide triiodide salt, C13H17N7 (2+)·I(-)·I3 (-), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4 (2)° in (II), in which the dication lies across a crystallographic mirror plane. The overall packing structure for (I) is two-dimensional with the layers lying parallel to the (001) plane. In (II), the triiodide anion lies within the mirror plane, occupying the space between the two triazole substituent groups and was found to have minor disorder [occupancy ratio 0.9761 (9):0.0239 (9)]. The overall packing of structure (II) can be described as two-dimensional with the layers stacking parallel to the (001) plane. In the crystal, the predominant inter-molecular inter-actions in (I) and (II) involve the acidic hydrogen atom in the third position of the triazole ring, with either the triazole N-atom acceptor in weak C-H⋯N hydrogen bonds in (I), or with halide counter-ions through C-H⋯I inter-actions, in (II).

| S-EPMC4384632 | biostudies-literature

Methyl 3-[(1-benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)formamido]-propano-ate: crystal structure, Hirshfeld surface analysis and computational chemistry.

Project description:The title compound, C20H20N4O3, is constructed about a tri-substituted 1,2,3-triazole ring, with the substituent at one C atom flanked by the C and N atoms being a substituted amide group, and with the adjacent C and N atoms bearing phenyl and benzyl groups, respectively; the dihedral angle between the pendant phenyl rings is 81.17?(12)°, indicative of an almost orthogonal disposition. In the crystal, pairwise amide-N-H?O(carbon-yl) hydrogen bonds lead to a centrosymmetric dimer incorporating methyl-ene-C-H??(benzene) inter-actions. The dimers are linked into a supra-molecular layer in the ab plane via methyl-ene-C-H?N(azo) and benzene-C-H?O(amide) inter-actions; the layers stack along the c-axis direction without directional inter-actions between them. The above-mentioned inter-molecular contacts are apparent in the analysis of the calculated Hirshfeld surface, which also provides evidence for short inter-layer H?C contacts with a significant dispersion energy contribution.

| S-EPMC7336772 | biostudies-literature

Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate.

Project description:The title compound, C12H11N5·2H2O, which crystallizes as a dihydrate, was obtained by Cu(I)-catalysed azide-alkyne cyclo-addition from 2-azido-1-methyl-imidazole and phenyl-ethyne. The dihedral angles between the central triazole ring (r.m.s. deviation = 0.004 Å) and the pendant imidazole (r.m.s. deviation = 0.006 Å) and phenyl rings are 12.3 (2) and 2.54 (19)°, respectively. In the crystal, the water mol-ecules are connected into [010] chains by O-H⋯O hydrogen bonds, while O-H⋯N hydrogen bonds connect the water mol-ecules to the organic mol-ecules, generating corrugated (100) sheets.

| S-EPMC4719915 | biostudies-literature

Crystal structure of 1-(2,4-di-methyl-phen-yl)-2-(4-tri-methyl-silyl-1H-1,2,3-triazol-1-yl)ethanone.

Project description:The asymmetric unit of the title compound, C15H21N3OSi, contains two mol-ecules with similar conformations (r.m.s. overlay fit for the 20 non-H atoms = 0.163?Å). The dihedral angles between the planes of the 1,2,3-triazole and 2,4-di-methyl-benzene rings are 27.0?(3) and 19.5?(3)°. In the crystal, mol-ecules are linked by very weak C-H?O and C-H?N hydrogen bonds to generate [100] chains. The chains are cross-linked by C-H?? inter-actions.

| S-EPMC4257412 | biostudies-literature

Crystal structure of 5-chloro-methyl-N-methyl-4-[(4-phenyl-1,2,3-triazol-1-yl)meth-yl]isoxazolidine-3-carboxamide.

Project description:The title compound, C15H18ClN5O2, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In both mol-ecules, the isoxazolidine rings have an envelope conformation with the O atoms at the flap positions. Each mol-ecule has three stereogenic centres with configurations 2(S), 3(S) and 4(R), confirmed by resonant scattering. Their conformations are significantly different, for example in mol-ecule A the phenyl ring is inclined to the triazole ring by 32.5 (2)°, while in mol-ecule B the corresponding dihedral angle is 10.7 (2)°. In the crystal, the A and B mol-ecules are linked via an N-H⋯O and a C-H⋯O hydrogen bond. These units are linked by C-H⋯O and C-H⋯N hydrogen bonds, forming slabs parallel to the ab plane. There are C-H⋯π inter-actions present within the slabs.

| S-EPMC4778830 | biostudies-literature

Crystal structure of 1-{1-[2-(phenyl-selan-yl)phen-yl]-1H-1,2,3-triazol-4-yl}cyclo-hexan-1-ol.

Project description:Two independent mol-ecules, A and B, comprise the asymmetric unit of the title compound, C20H21N3OSe. While the benzene ring directly bound to the central triazole ring is inclined to the same extent in both mol-ecules [dihedral angles = 40.41 (12) (mol-ecule A) and 44.14 (12)° (B)], greater differences are apparent in the dihedral angles between the Se-bound rings, i.e. 74.28 (12) (mol-ecule A) and 89.91 (11)° (B). Close intra-molecular Se⋯N inter-actions of 2.9311 (18) (mol-ecule A) and 2.9482 (18) Å (B) are noted. In the crystal, supra-molecular chains along the a axis are formed via O-H⋯N hydrogen bonding. These are connected into layers via C-H⋯O and C-H⋯N inter-actions; these stack along (01-1) without directional inter-molecular inter-actions between them.

| S-EPMC4350684 | biostudies-literature

2-Methyl-sulfan-yl-1H-perimidin-3-ium iodide.

Project description:In the structure of the title salt C(12)H(11)N(2)S(+)·I(-), the methyl-sulfanyl group of the cation is nearly coplanar with the perimidine rings, as indicated by the C-S-C-N torsion angles of 2.9?(5) and -177.2?(3)°, respectively. The (S)C-N bond lengths in the heterocyclic ring are approximately equal [1.325?(5) and 1.326?(6)?Å] suggesting a degree of delocalization. In the crystal, cations and anions are linked via two discrete N-H?I hydrogen bonds, forming chains along the b axis.

| S-EPMC3435637 | biostudies-literature

3-Allyl-1-methyl-1H-benzotriazol-3-ium iodide.

Project description:In the crystal structure of 1-methyl-3-allyl benzotriazolium iodide, C(10)H(12)N(3) (+)·I(-), centrosymmetric dimers of coplanar cations are π-stacked with an inter-planar distance of 3.453 (6) Å. The iodide anions are situated above and below the formally positive charged triazolium rings.

| S-EPMC3435747 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)meth-yl]-3-methyl-quinoxalin-2(1H)-one.

Project description:The title compound, C16H19N5O, is built up from a planar quinoxalinone ring system linked through a methyl-ene bridge to a 1,2,3-triazole ring, which in turn carries an n-butyl substituent. The triazole ring is inclined by 67.09 (4)° to the quinoxalinone ring plane. In the crystal, the mol-ecules form oblique stacks along the a-axis direction through inter-molecular C-HTrz⋯NTrz (Trz = triazole) hydrogen bonds, and offset π-stacking inter-actions between quinoxalinone rings [centroid-centroid distance = 3.9107 (9) Å] and π-π inter-actions, which are associated pairwise by inversion-related C-HDhydqn⋯π(ring) (Dhydqn = di-hydro-quinoxaline) inter-actions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (52.7%), H⋯N/N⋯H (18.9%) and H⋯C/C⋯H (17.0%) inter-actions.

| S-EPMC6281099 | biostudies-literature

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