Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate.

ABSTRACT: In the title compound, C(8)H(11)N(3)O(4), the dihedral angle between the imidazole ring and the ethyl acetate plane is 103.1?(8)°. The crystal packing is stabilized by weak inter-molecular C-H?O and C-H?N hydrogen bonds.

SUBMITTER: Wang HY

PROVIDER: S-EPMC2983319 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate.

Wang Hong-Yong HY Zou Pei P Xie Min-Hao MH He Yong-Jun YJ Wu Jun J

Acta crystallographica. Section E, Structure reports online 20100925 Pt 10

In the title compound, C(8)H(11)N(3)O(4), the dihedral angle between the imidazole ring and the ethyl acetate plane is 103.1 (8)°. The crystal packing is stabilized by weak inter-molecular C-H⋯O and C-H⋯N hydrogen bonds. ...[more]

PMID: 21587583

Similar Datasets

Methyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate.

Project description:In the crystal of the title compound, C7H9N3O4, mol-ecules are linked by weak C-H⋯O hydrogen bonds into chains along the a-axis direction. The dihedral angle between the ring and the nitro group is 3.03 (6), while that between the ring and the acetate group is 85.01 (3)°.

| S-EPMC3684924 | biostudies-literature

2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 2-nitro-benzoate.

Project description:In the title compound, C(13)H(12)N(4)O(6), the mean plane through the nitro-benzene forms a dihedral angle of 37.38?(15)° with the plane through the imidazole ring. The crystal packing is stabilized by weak inter-molecular C-H?O and C-H?N inter-actions together with ?-? stacking inter-actions between nitro-benzene rings [centroid-centroid distance = 3.788?(3)?Å] and between imidazole rings [centroid-centroid distance = 3.590?(2)?Å].

| S-EPMC2983685 | biostudies-literature

1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-yl acetate.

Project description:In the title compound, C9H13N3O4, an ester of the anti-infection drug secnidazole, the dihedral angle between the nitro-imidazole mean plane (r.m.s. deviation = 0.028?Å) and the pendant acetate group is 43.17?(11)°. In the crystal, inversion dimers linked by pairs of C-H?O inter-actions generate R 2 (2)(10) loops and further C-H?O hydrogen bonds link the dimers into [100] chains. Weak aromatic ?-? stacking inter-actions with a centroid-centroid distance of 3.7623?(11)?Å are also observed.

| S-EPMC3998449 | biostudies-literature

2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl N-methyl-carbamate.

Project description:In the title compound, C(8)H(12)N(4)O(4), the essentially planar methyl-carbamoyloxymethyl group [maximum deviation 0.038?(3)?Å] and the imidazole ring make a dihedral angle of 48.47?(3)°. The crystal packing is stabilized by inter-molecular N-H?N and C-H?O hydrogen bonds, which link the mol-ecules into infinite ribbons running along the a axis, and by weak ?-? stacking inter-actions [centroid-centroid distance = 3.894?(2)?Å].

| S-EPMC2968038 | biostudies-literature

2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl methane-sulfonate.

Project description:The asymmetric unit of the title compound, C(7)H(11)N(3)O(5)S, contains two independent mol-ecules with virtually identical conformations. The imidazole rings of both mol-ecules are essentially planar (r.m.s. deviations = 0.0019 and 0.0038?Å), with a dihedral angle 9.25?(19)° between them. The nitro groups are oriented at 4.5?(2) and 6.44?(13)° with respect to the imidazole rings. In the crystal, mol-ecules are linked to form a three-dimensional framework by C-H?O and C-H?N hydrogen bonds.

| S-EPMC3435813 | biostudies-literature

2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 2-bromo-benzoate.

Project description:In the title compound, C(13)H(12)BrN(3)O(4), the dihedral angle between the benzene and imidazole rings is 30.6?(2)°. In the crystal, mol-ecules are linked into chains parallel to [001] by C-H?O hydrogen bonds. The crystal packing is further consolidated by ?-? inter-actions [centroid-centroid distance = 3.482?(2)?Å].

| S-EPMC3344152 | biostudies-literature

2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-fluoro-benzoate.

Project description:In the title compound, C(13)H(12)FN(3)O(4), the dihedral angle between the benzene and imidazole rings is 32.77 (12)°. In the crystal, mol-ecules are linked into a three-dimensional network by C-H⋯O hydrogen bonds.

| S-EPMC3343933 | biostudies-literature

Crystal structure of ethyl 2-[2-(4-methyl-benzo-yl)-5-p-tolyl-1H-imidazol-1-yl]acetate.

Project description:In the title compound, C22H22N2O3, the plane of the five-membered ring is oriented at dihedral angles of 45.4 (1) and 52.5 (1)° to the phenyl rings. Furthermore, this ring makes an angle of 85.2 (2)° with the plane of the ethyl acetate substituent. The mol-ecular structure is affected by an intra-molecular C-H⋯O hydrogen bond between an H atom from the p-tolyl group and the carbonyl O atom of the acetate. The methyl group of the ethyl acetate residue is disordered over two sites with equal occupancies. The crystal structure features inter-molecular C-H⋯O and C-H⋯N inter-actions. One of the C-H⋯O hydrogen bonds forms a C(5) chain motif extending along the a axis. In addition, C-H⋯N contacts form inversion dimers with R 2 (2)(12) ring motifs, linking the imidazole ring system to the benzene ring of the p-tolyl substituent.

| S-EPMC4778819 | biostudies-literature

1-(2-Methyl-5-nitro-1H-imidazol-1-yl)acetone.

Project description:In the mol-ecule of the title compound, C7H9N3O3, the nitro and carbonyl groups are tilted with respect to the imidazole ring by 9.16?(6) and 65.47?(7)°, respectively. Neighbouring chains are linked via C-H?N and C-H?O hydrogen bonds forming two-dimensional slab-like networks lying parallel to (01-1).

| S-EPMC3629604 | biostudies-literature

N'-[(E)-1-(4-Bromo-phen-yl)ethyl-idene]-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetohydrazide.

Project description:In the title compound, C(14)H(14)BrN(5)O(3), the mean plane of the imidazole ring (r.m.s deviation = 0.004 Å) forms a dihedral angle of 58.13 (7)° with the benzene ring. In the crystal, mol-ecules are linked via N-H⋯O, C-H⋯O and C-H⋯N hydrogen bonds into a three-dimensional network. A short Br⋯Br contact of 3.4932 (2) Å also occurs.

| S-EPMC3393992 | biostudies-literature

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