Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 4,5-di-nitro-1H-imidazole.

ABSTRACT: The title compound, C3H2N4O4, forms crystals with two mol-ecules in the asymmetric unit which are conformationally similar. With the exception of the O atoms of the nitro groups, the mol-ecules are essentially planar. In the crystal, adjacent mol-ecules are associated by N-H⋯N hydrogen bonds involving the imidazole N-H donors and N-atom acceptors of the unsaturated nitro-gen of neighboring rings, forming layers parallel to (010).

SUBMITTER: Windler GK

PROVIDER: S-EPMC4555365 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 4,5-di-nitro-1H-imidazole.

Windler G Kenneth GK Scott Brian L BL Tomson Neil C NC Leonard Philip W PW

Acta crystallographica. Section E, Crystallographic communications 20150806 Pt 9

The title compound, C3H2N4O4, forms crystals with two mol-ecules in the asymmetric unit which are conformationally similar. With the exception of the O atoms of the nitro groups, the mol-ecules are essentially planar. In the crystal, adjacent mol-ecules are associated by N-H⋯N hydrogen bonds involving the imidazole N-H donors and N-atom acceptors of the unsaturated nitro-gen of neighboring rings, forming layers parallel to (010). ...[more]

PMID: 26396875

Similar Datasets

Crystal structure of 2-azido-1H-imidazole-4,5-di-carbonitrile.

Project description:In the title compound, C5HN7, the nitrile and azido substituents are close to being coplanar with the central ring. Mol-ecules in the crystal are linked via an N-H⋯N hydrogen bond to a nitrile acceptor, forming a chain extending along the c-axis direction.

| S-EPMC4555391 | biostudies-literature

Poly[diaqua-(?(5)-1H-imidazole-4,5-di-carboxyl-ato)(?(4)-1H-imidazole-4,5-di-carboxyl-ato)tris-ilver(I)ytterbium(III)].

Project description:The asymmetric unit of the title compound, [Ag(3)Yb(C(5)HN(2)O(4))(2)(H(2)O)(2)](n), contains three Ag(I) ions, one Yb(III) ion, two imidazole-4,5-dicarboxyl-ate ligands and two coordinating water mol-ecules. The Yb(III) atom is eight-coordinated, in a bicapped trigonal prismatic coordination geometry, by six O atoms from three imidazole-4,5-dicarboxyl-ate ligands and two coordinating water mol-ecules. The two-coordinated Ag(I) ions exhibit three types of coordination environments. One Ag(I) atom is bonded to two N atoms from two different imidazole-4,5-dicarboxyl-ate ligands. The other two Ag(I) atoms are each coordinated by one O atom and one N atom from two different imidazole-4,5-dicarboxyl-ate ligands. These metal coordination units are connected by bridging imidazole-4,5-dicarboxyl-ate ligands, generating a two-dimensional heterometallic layer. These layers are stacked along the a axis via O-H?O hydrogen-bonding inter-actions to generate a three-dimensional framework.

| S-EPMC3414133 | biostudies-literature

2-Phenyl-4,5-di-2-pyridyl-1H-imidazole.

Project description:In the title compound, C(19)H(14)N(4), which was crystallized from dimethyl sulfoxide, the arene and heterocyclic rings of the lophine analogue framework differ only slightly from coplanarity (dihedral angles range from 8.8 to 20.2°), and intramolecular N-H?N and C-H?N interactions help to establish the conformation. The crystal packing features a number of weak C-H?N, N-H?N hydrogen-bond type contacts, and C-H?? interactions, leading to the formation of a herringbone structure.

| S-EPMC2980126 | biostudies-literature

2-(2,6-Di-chloro-phen-yl)-1-pentyl-4,5-diphenyl-1H-imidazole.

Project description:The title compound, C26H24Cl2N2, crystallizes with two independent mol-ecules (1 and 2) in the asymmetric unit. In mol-ecule 1, the two phenyl and 2,6-di-chloro-phenyl rings are inclined to the imidazole ring at angles of 74.12 (14), 26.13 (14) and 67.30 (14)°, respectively. In mol-ecule 2, due to the different mol-ecular environment in the crystal, the corresponding angles are different, viz. 71.72 (15), 16.14 (15) and 80.41 (15)°, respectively. In the crystal, mol-ecules 1 and 2 are linked by C-H⋯Cl inter-actions, and inversion-related 2 mol-ecules are linked by C-H⋯π inter-actions. There are no other significant inter-molecular inter-actions present.

| S-EPMC3684931 | biostudies-literature

2-(4-Chloro-phen-yl)-1-pentyl-4,5-di-phenyl-1H-imidazole.

Project description:In the title compound, C26H25ClN2, the phenyl rings and the 2-(4-chloro-phen-yl) group make dihedral angles of 30.03 (11), 67.49 (12) and 41.56 (11)°, respectively, with the imidazole ring. In the crystal, the mol-ecules inter-act with each other via very weak C-H⋯π contacts, forming layers parallel to (110).

| S-EPMC3793746 | biostudies-literature

1-Benzyl-2-(4-chloro-phen-yl)-4,5-di-phenyl-1H-imidazole.

Project description:The mol-ecular conformation of the title compound, C(28)H(21)ClN(2), is stabilized by an intra-molecular C-H⋯N hydrogen bond. It has many pharmacological properties, such as being an inhibitor of P38 MAP Kinase, and can play an important role in biochemical processes.

| S-EPMC2961831 | biostudies-literature

2-(4-Meth-oxy-phen-yl)-1-pentyl-4,5-di-phenyl-1H-imidazole.

Project description:The title compound, C27H28N2O, is a lophine (2,4,5-triphenyl-1H-imidazole) derivative with an n-pentyl chain on the amine N atom and a 4-meth-oxy substituent on the benzene ring. The two phenyl and meth-oxy-benzene rings are inclined to the imidazole ring at angles of 25.32?(7), 76.79?(5) and 35.42?(7)°, respectively, while the meth-oxy substituent lies close to the plane of its benzene ring, with a maximum deviation of 0.126?(3)?Å for the meth-oxy C atom. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R2(2)(22) loops. These dimers are stacked along the a-axis direction.

| S-EPMC3588259 | biostudies-literature

1-(3,5-Di-meth-oxy-phen-yl)-4,5-dimethyl-2-phenyl-1H-imidazole.

Project description:In the title mol-ecule, C19H20N2O2, the imidazole ring makes dihedral angles of 57.29?(5) and 31.54?(5)° with the attached di-meth-oxy-phenyl residue and the phenyl ring, respectively. The dihedral angle between the di-meth-oxy-phenyl and phenyl rings is 61.15?(5)°. In the crystal, pairs of C-H?N hydrogen bonds connect the mol-ecules into inversion dimers.

| S-EPMC3790376 | biostudies-literature

Crystal structure of 2-diazo-imidazole-4,5-dicarbo-nitrile.

Project description:In the title compound, C5N6, all the atoms are approximately coplanar. In the crystal, mol-ecules are packed with short contact distances of 2.885 (2) (between the diazo N atom connected to the ring and a cyano N atom on a neighboring mol-ecule) and 3.012 (2) Å (between the terminal diazo N atom and an N atom of a neighboring imidazole ring).

| S-EPMC4518995 | biostudies-literature

Crystal structure of di-chlorido-bis-(1,3-diisopropyl-4,5-dimethyl-2H-imidazole-2-thione-?S)zinc(II).

Project description:The mol-ecular structure of the title compound, [ZnCl2(C11H20N2S)2], shows tetra-hedral Zn coordination from two Cl ligands and two thione groups. The Zn-Cl bond lengths differ sligthly at 2.2310?(10) and 2.2396?(11)?Å while the Zn-S bond lengths are equal at 2.3663?(9) and 2.3701?(10)?Å. The Cl-Zn-Cl angle is 116.04?(4) and S-Zn-S is 101.98?(3)°. All other angles at the central Zn atom range from 108.108?(3) to 110.21?(4)°. The C-S-Zn angles are 100.75?(10) and 103.68?(11)°, the difference most probably resulting from packing effects, as both the C-S and both the S-Zn bonds are equal in each case. The two imidazole ring planes make a dihedral angle of 67.9?(1)°. The CH3 groups of one isopropyl moiety are disordered over two sets of sites with occupation factors of 0.567?(15) and 0.433?(15). It may be noteworthy that the isomolecular Cu complex shows a different crystal packing (group-subgroup relation) with the Cu atom lying on a twofold rotation axis. In the crystal, the shortest non-bonding contact is a C-H?Cl inter-action. This leads to the formation of centrosymmetric dimers that are stacked along the c-axis.

| S-EPMC4257301 | 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