Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-(1H-1,2,3-benzotriazol-1-yl)acetate.

ABSTRACT: The title compound, C(10)H(11)N(3)O(2), was synthesized by the reaction of 1H-benzotriazole with ethyl 2-chloro-acetate in ethanol. The non-H atoms, excluding the benzotriazol-1-yl group, are almost coplanar (r.m.s. deviation of the non-H atoms = 0.0409?Å). The dihedral angle formed between this plane and the benzotriazole ring is 79.12?(5)° In the crystal, weak inter-molecular C-H?N and C-H?O inter-actions help to consolidate the three-dimensional network.

SUBMITTER: Li XX

PROVIDER: S-EPMC3050192 | biostudies-other | 2010 Dec

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Ethyl 2-(1H-1,2,3-benzotriazol-1-yl)acetate.

Li Xiao-Xia XX Chen Zhong Z

Acta crystallographica. Section E, Structure reports online 20101215 Pt 1

The title compound, C(10)H(11)N(3)O(2), was synthesized by the reaction of 1H-benzotriazole with ethyl 2-chloro-acetate in ethanol. The non-H atoms, excluding the benzotriazol-1-yl group, are almost coplanar (r.m.s. deviation of the non-H atoms = 0.0409 Å). The dihedral angle formed between this plane and the benzotriazole ring is 79.12 (5)° In the crystal, weak inter-molecular C-H⋯N and C-H⋯O inter-actions help to consolidate the three-dimensional network. ...[more]

PMID: 21522649

Similar Datasets

2-(1H-1,2,3-Benzotriazol-1-yl)-1-(4-ethyl-benzo-yl)ethyl 2,4-dichloro-benzoate.

Project description:In the title mol-ecule, C(24)H(19)Cl(2)N(3), the dihedral angles between the benzotriazole group and the ethyl- and dichloro-substituted benzene rings are 16.53 (1) and 82.09 (1)°, respectively. The crystal structure is stabilized by weak inter-molecular C-H⋯O inter-actions.

| S-EPMC2961193 | biostudies-literature

(1H-1,2,3-Benzotriazol-1-yl)methyl benzoate.

Project description:In the title compound, C(14)H(11)N(3)O(2), the dihedral angle between the phenyl ring and the benzotriazole ring system is 76.80 (19)° and the mol-ecule has an L-shaped conformation. In the crystal, weak aromatic π-π stacking is observed, the closest centroid-centroid distance being 3.754 (2) Å.

| S-EPMC3344535 | biostudies-literature

N-(1H-1,2,3-Benzotriazol-1-ylmeth-yl)phthalimide.

Project description:THE TITLE COMPOUND [SYSTEMATIC NAME: 2-(1H-1,2,3-benzotriazol-1-ylmeth-yl)isoindole-1,3-dione], C(15)H(10)N(4)O(2), was prepared by the reaction of 1H-benzotriazole and 2-bromo-methyl-isoindole-1,3-dione. The benzotriazole and isoindole units are almost planar and make a dihedral angle of 70.2?(1)° (mean planes include C and N atoms). A weak C-H?O intra-molecular hydrogen bond involving a carbonyl O atom as acceptor stabilizes the observed mol-ecular conformation.

| S-EPMC2960721 | biostudies-literature

(1H-1,2,3-Benzotriazol-1-yl)methyl 2,2-dimethyl-propano-ate.

Project description:In the title compound, C(12)H(15)N(3)O(2), the dihedral angle between the mean planes of the benzene and triazole rings is 0.331?(53) °. The side chain of the pivalate unit forms a dihedral angle of 69.04?(12)° with the benzotriazole unit. The ester group and two methyl groups of the pivalate unit are disordered with an occupancy ratio of 0.731?(3):0.269?(3). In the crystal, weak ?-? stacking inter-actions are observed between inversion-related benzene rings [centroid-centroid distance = 3.9040?(1)?Å].

| S-EPMC3344024 | biostudies-literature

2-(1H-1,2,3-Benzotriazol-1-yl)-N'-cyclo-pentyl-ideneacetohydrazide.

Project description:The title compound, C(13)H(15)N(5)O, was synthesized by the reaction of 2-(1H-1,2,3-benzotriazol-1-yl)acetohydrazide with cyclo-penta-none. In the cyclopentane ring, two C atoms and their attached H atoms are disordered over two positions; the site occupancy factors are ca 0.63 and 0.37. In the crystal structure, mol-ecules are linked into infinite chains directed along the b axis by N-H⋯O hydrogen bonds. In addition, there are weak C-H⋯O and C-H⋯N hydrogen bonds, as well as C-H⋯π-ring inter-actions in the structure.

| S-EPMC2961015 | biostudies-literature

2-(1H-Benzotriazol-1-yl)-1-(4-ethyl-benzo-yl)ethyl 2-chloro-benzoate.

Project description:In the crystal structure of the title compound, C(24)H(20)ClN(3)O(3), weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains extended along the a axis. The crystal studied was found to be an inversion twin.

| S-EPMC2969880 | biostudies-literature

Ethyl 2-[1-(3-methyl-but-yl)-4-phenyl-1H-1,2,3-triazol-5-yl]-2-oxo-acetate.

Project description:In the title compound, C17H21N3O3, the non-planar (r.m.s. deviation = 0.212?Å) ethyl (oxo)acetate group is oriented towards the phenyl substituent. The triazole and benzene rings are twisted with respect to each other, making a dihedral angle of 41.69?(6)°. In the crystal, mol-ecules are arranged into centrosymmetric R 2 (2)(10) dimers via pairs of C-H?O inter-actions involving the ethyl (oxo)acetate groups. In addition, the triazole rings show ?-? stacking inter-actions, with their centroids at a distance of 3.745?(2)?Å.

| S-EPMC3885041 | 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

5-(1H-1,2,3-Benzotriazol-1-ylmeth-yl)-3-phenyl-1,2,4-oxadiazole.

Project description:In the title mol-ecule, C(15)H(11)N(5)O, the 1,2,3-benzotriazole and 3-phenyl-1,2,4-oxadiazole units are individually essentially planar and the dihedral angle between them is 80.2 (2)°. In the crystal structure, mol-ecules are connected via weak inter-molecular C-H⋯N hydrogen bonds to form two-dimensional sheets.

| S-EPMC2962036 | biostudies-literature

Tetra-aqua-{1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole}sulfato-cadmium dihydrate.

Project description:In the title complex, [Cd(SO(4))(C(9)H(8)N(6))(H(2)O)(4)]·2H(2)O, the Cd(II) ion is six-coordinated by one N atom from a 1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole ligand and by five O atoms from four water mol-ecules and one monodentate sulfate anion in a distorted octa-hedral geometry. The sulfate tetra-hedron is rotationally disordered over two positions in a 0.651 (12):0.349 (12) ratio. In the crystal, adjacent mol-ecules are linked through O-H⋯O and O-H⋯N hydrogen bonds into a three-dimensional network.

| S-EPMC3200735 | 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