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Di-tert-butyl N-{[1-(pyridin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}iminodiacetate.

ABSTRACT: In the title compound, C(20)H(29)N(5)O(4), the pyridine ring makes a dihedral angle of 10.41?(16)° with the triazole ring, which exhibits an azo-like character. In the crystal, mol-ecules are linked by C-H?O and C-H?N hydrogen bonds, and C-H?? inter-actions involving a methyl group and the pyridine ring of a neighbouring mol-ecule, leading to the formation of a three-dimensional network.

SUBMITTER: Francois A

PROVIDER: S-EPMC3515257 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature

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Di-tert-butyl N-{[1-(pyridin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}iminodiacetate.

François Alison A Marty Louise L Picard Claude C Mallet-Ladeira Sonia S Benoist Eric E

Acta crystallographica. Section E, Structure reports online 20121020 Pt 11

In the title compound, C(20)H(29)N(5)O(4), the pyridine ring makes a dihedral angle of 10.41 (16)° with the triazole ring, which exhibits an azo-like character. In the crystal, mol-ecules are linked by C-H⋯O and C-H⋯N hydrogen bonds, and C-H⋯π inter-actions involving a methyl group and the pyridine ring of a neighbouring mol-ecule, leading to the formation of a three-dimensional network. ...[more]

PMID: 23284477

Similar Datasets

Crystal structure of catena-poly[[[di-chlorido-copper(II)]-{μ-tert-butyl N-methyl-N-[4-(6-{[4-(pyridin-2-yl-κN)-1H-1,2,3-triazol-1-yl-κN3]meth-yl}-1,3-benzo-thia-zol-2-yl)phen-yl]carbamato}] aceto-nitrile monosolvate].

Project description:In the title coordination polymer, {[CuCl2(C27H26N6O2S)]·CH3CN} n , the copper(II) ion is fivefold coordinated, with an almost perfect square-pyramidal coordination sphere. In the equatorial plane, it is ligated to a pyridine N atom and an N atom of the triazole unit and to two Cl- ions, while the apical position is occupied by the carbonyl O atom of the tert-butyl carbamate group. In the crystal, the polymer chains propagate in the [11-1] direction, with the aceto-nitrile solvent mol-ecules linked to the chain by C-H⋯N hydrogen bonds. The chains are linked by C-H⋯Cl hydrogen bonds forming sheets parallel to the plane (011). The crystal packing is further consolidated by C-H⋯π inter-actions and offset π-π stacking inter-actions [inter-centroid distance = 3.6805 (15) Å], forming a three-dimensional supra-molecular structure.

| S-EPMC5956327 | 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

4-{4-[(4-Oxoquinazolin-3-yl)meth-yl]-1H-1,2,3-triazol-1-yl}butyl acetate.

Project description:In the heterocyclic title compound, C(17)H(19)N(5)O(3), the quinazolinone ring system forms a dihedral angle of 67.22 (7)° with the triazole ring. The butyl acetate group has a non-linear conformation, with an alternation of synclinal and anti-periplanar torsion angles [N-C-C-C = 58.5 (2)°, C-C-C-C = 170.72 (19)° and C-C-C-O = -65.9 (3)°]. The crystal structure features inter-molecular C-H⋯N and C-H⋯O non-classical hydrogen bonds, building an infinite one-dimensional network along the [100] direction.

| S-EPMC3238858 | 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

(3,5-Di-tert-butyl-2-eth-oxy-benzyl-idene)[2-(3,5-di-tert-butyl-1H-pyrazol-1-yl)eth-yl]amine.

Project description:The angles within the benzene ring in the title compound, C(30)H(49)N(3)O, ranging from 116.34 (16) to 124.18 (16)°, reflect the presence of electron-donating and electron-withdrawing substituents. The angles at the two electron-donating tert-butyl substituents are smaller than 120°, at the electron-withdrawing eth-oxy substituent larger than 120°, and at the imine substituent equal to 119.59 (16)°. The latter does not reflect the electron-donating nature of the imine group due to the presence of other substituents.

| S-EPMC3414966 | biostudies-literature

Di-tert-butyl 3,3'-(2,2'-bi-1H-imidazole-1,1'-di-yl)dipropanoate.

Project description:In the title compound, C(20)H(20)N(4)O(4), the complete molecule is generated by a crystallographic centre of symmetry. The conformation is stabilized by two intramolecular C-H?N links.

| S-EPMC2969301 | biostudies-literature

2,4-Di-tert-butyl-6-[1-(3,5-di-tert-butyl-2-hydroxy-phen-yl)eth-yl]phenyl 4-methyl-benzene-sulfonate.

Project description:The title compound, C(37)H(52)O(4)S, was obtained by the reaction of 6,6'-(ethane-1,1-di-yl)bis-(2,4-di-tert-butyl-phenol) and 4-methyl-benzene-1-sulfonyl chloride. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond. Two of the tert-butyl groups are disordered over two sets of sites with occupancies 0.530?(15)/0.470?(15) and 0.615?(11)/0.385?(11).

| S-EPMC2968069 | biostudies-literature

4-tert-Butyl-5-(1H-1,2,4-triazol-1-yl)thia-zol-2-amine.

Project description:The dihedral angle between the triazole ring and the thia-zole ring in the title compound, C(9)H(13)N(5)S, is 64.35?(7)°. The crystal structure is stabilized by inter-molecular N-H?N hydrogen bonds, which link the mol-ecules into a two-dimensional network.

| S-EPMC2977216 | biostudies-literature

(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⋯π(triazole) hydrogen bonds and aromatic π-π stacking inter-actions between the benzene and triazole rings [centroid-centroid distance = 3.895 (1) Å].

| S-EPMC3007003 | biostudies-literature

1-[5-Methyl-1-(4-nitro-phen-yl)-1H-1,2,3-triazol-4-yl]ethanone.

Project description:The asymmetric unit of the title compound, C11H10N4O3, contains two independent mol-ecules in which the benzene rings make dihedral angles of 38.3?(2) and 87.1?(2)° with respect to the triazole rings. In the crystal, the mol-ecules are linked by C-H?O hydrogen bonds, forming chains along [021]. Further, weak C-O?? [3.865?(5)?Å, 83.8?(3)°] and N-O?? [3.275?(5) and 3.240?(6)?Å, 141.8?(4) and 102.8?(3)°] inter-actions are observed.

| S-EPMC3884370 | biostudies-literature

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