Browse
Submit Data
Databases
API
Help
Login

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,2-Bis[2-(2-nitro-1H-imidazol-1-yl)eth-oxy]ethane.

ABSTRACT: In the crystal structure, the title compound, C(12)H(16)N(6)O(6), lies on an inversion centre. The mol-ecule has an anti-periplanar conformation with respect to the C-C bond of the central ethane unit and the two imidazole rings are parallel to each other. The dihedral angle between the imidazole ring and the mean plane of the C and O atoms of the bis-(eth-oxy)ethane group is 76.04?(6)°. The mol-ecules are stacked along the c axis through a weak C-H?O inter-action and a ??? inter-action between the imidazole rings with a centroid-centroid distance of 3.5162?(6)?Å. An intramolecular C-H?O hydrogen bond is also present.

SUBMITTER: Li SX

PROVIDER: S-EPMC2960585 | BioStudies | 2008-01-01T00:00:00Z

REPOSITORIES: biostudies

ACCESS DATA

Json Xml

Similar Datasets

4-[Amino-(3-methyl-phen-yl)methyl-idene]-2-(3-methyl-phen-yl)-1H-imidazol-5(4H)-one ethanol hemisolvate.

Project description:In the title compound, C(18)H(17)N(3)O·0.5C(2)H(5)OH, the dihedral angles between the central imidazole rings and the pendant benzene rings are 42.06?(15) and 2.01?(16)° in one asymmetric mol-ecule and 47.91?(15) and 7.31?(14)° in the other. An intra-molecular N-H?O hydrogen bond occurs in each imidazole mol-ecule. In the crystal, the components are connected by O-H?N, N-H?O, C-H?O and N-H?N hydrogen bonds. Weak aromatic ?-? inter-actions also occur [shortest centroid-centroid distance = 3.684?(3)?Å].

2013-01-01 | S-EPMC3569236 | BioStudies

2-[(1H-Imidazol-2-yl)disulfan-yl]-1H-imidazole.

Project description:In the title molecule, C(6)H(6)N(4)S(2), a twofold rotation axis passes through the mid-point of the S-S bond. The C-S-S-C torsion angle is 83.62?(17)°. ?-? stacking between imidazole rings of adjacent mol-ecules is observed in the crystal structure, the centroid-centroid distance being 3.447?(2)?Å. Inter-molecular N-H?S hydrogen bonding results in the formation of a linear chain in the c-axis direction.

1000-01-01 | S-EPMC3201382 | BioStudies

1H-Imidazol-3-ium-4-carboxyl-ate.

Project description:In the title compound, C(4)H(4)N(2)O(2), both imidazole N atoms are protonated and carboxyl-ate group is deprotonated, resulting in a zwitterion. The mol-ecule is essentially planar, with an r.m.s. deviation of 0.012?(1)?Å. In the crystal, N-H?O hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distance = 3.674?(2)?Å] between the imidazole rings link the mol-ecules into a three-dimensional supra-molecular network.

1000-01-01 | S-EPMC3254480 | BioStudies

3-(2-Bromo-benz-yl)-1-methyl-1H-imidazol-3-ium bromide.

Project description:In the title compound, C(11)H(12)BrN(2) (+)·Br(-), the imidazole and phenyl rings are nearly perpendicular, making a dihedral angle of 87.71?(7)°. The crystal structure is stabilized by non-classical inter-molecular C-H?Br hydrogen bonds and inversion-related mol-ecules are linked through ?-? inter-actions between the imidazole ring systems [centroid-centroid distance = 3.472?(6)?Å].

2011-01-01 | S-EPMC3152033 | BioStudies

N (1)-[(1H-Imidazol-2-yl)methyl-idene]-N (4)-phenyl-benzene-1,4-di-amine.

Project description:The title compound, C16H14N4, is non-planar with dihedral angles between the planes of the imidazole and phenyl-enedi-amine rings of 30.66?(4)° and between the planes of the phenyl-enedi-amine and N-phenyl rings of 56.63?(7)°. In the crystal, mol-ecules are connected by N-H?N hydrogen bonds, generating a chain extending along the b-axis direction. The crystal structure is also stabilized by C-H?? inter-actions between N-phenyl and imidazole rings and slipped ?-? stacking inter-actions between imidazole rings [centroid-centroid distance = 3.516?(4)?Å] giving an overall two-dimensional layered structure lying parallel to (010).

1000-01-01 | S-EPMC4120595 | BioStudies

5-[4-(1H-Imidazol-1-yl)phen-yl]-2H-tetra-zole dihydrate.

Project description:In the title compound, C(10)H(8)N(6)·2H(2)O, the central aromatic ring makes dihedral angles of 23.59?(15) and 16.99?(16)° with the terminal imidazole and tetra-zole rings, respectively, which are themselves almost coplanar [dihedral angle = 6.61?(18)°]. Two H atoms of the two water mol-ecules are half occupied. In the crystal packing, weak inter-molecular O-H?N, O-H?O and N-H?N hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distances of 3.73?(4)?Å between benzene rings and 3.66?(3)?Å between imidazole and tetra-zole rings] are observed.

1000-01-01 | S-EPMC3120333 | BioStudies

3,3'-Di-n-propyl-1,1'-(1,3-phenyl-ene-dimethyl-ene)di(1H-imidazol-3-ium) bis-(hexa-fluorophosphate).

Project description:In the title compound, C(20)H(28)N(4) (2+)·2PF(6) (-), the dihedral angles between the benzene ring and the imidazole rings are 70.18?(11) and 69.83?(11)°, while the imidazole rings form a dihedral angle of 40.52?(12)°. In the crystal, weak C-H?F inter-actions link the mol-ecules into a two-dimensional network parallel to (001). A ?-? inter-action with a centroid-centroid distance of 3.601?(1)?Å is also observed in the crystal structure.

1000-01-01 | S-EPMC3393961 | BioStudies

3-Meth-oxy-4-[3-(2-methyl-4-nitro-1H-imidazol-1-yl)prop-oxy]benzaldehyde.

Project description:In the title mol-ecule, C(15)H(17)N(3)O(5), the dihedral angle between the benzene and imidazole rings is 3.69?(2)°. The crystal structure is stabilized by weak inter-molecular C-H?O hydrogen bonds and ?-? stacking inter-actions with a centroid-centroid distance of 3.614?(1)?Å.

1000-01-01 | S-EPMC2969872 | BioStudies

1,4-Bis(4,5-dihydro-1H-imidazol-2-yl)benzene-4-amino-benzene-sulfonic acid-water (1/2/2).

Project description:The asymmetric unit of the title compound, C(12)H(14)N(4)·2C(6)H(7)NO(3)S·2H(2)O, contains one half of a centrosymmetric 1,4-bis-(4,5-dihydro-1H-imidazol-2-yl)benzene (bib) molecule, one 4-amino-benzene-sulfonic acid molecule and one water mol-ecule. In the bib molecule, the imidazole ring adopts an envelope conformation. The benzene rings of bib and 4-aminobenzenesulfonic acid are oriented at a dihedral angle of 21.89?(4)°. In the crystal structure, inter-molecular N-H?O, O-H?N and O-H?O inter-actions link the mol-ecules into a three-dimensional network. Weak ?-? contacts between the benzene and imidazole rings and between the benzene rings [centroid-centroid distances = 3.895?(1) and 3.833?(1)?Å, respectively] may further stabilize the structure.

1000-01-01 | S-EPMC2969902 | BioStudies

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].

1000-01-01 | S-EPMC3344152 | BioStudies

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