Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,4-Di-chloro-1-iodo-6-nitro-benzene.

ABSTRACT: In the crystal structure of the title compound, C6H2Cl2INO2, there are weak C-H?Cl inter-actions and I?O [3.387?(4)?Å] close contacts. These inter-actions form sheets in the ac plane, with the closest contact between adjacent planes occurring between inversion-related nitro O atoms [3.025?(8)?Å]. The molecule possesses mirror symmetry, with the halogen, N and C atoms all lying in the mirror plane. Hence, the dihedral angle between the benzene ring and the nitro group is 90°.

SUBMITTER: Li X

PROVIDER: S-EPMC4011245 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,4-Di-chloro-1-iodo-6-nitro-benzene.

Li Xueshu X Parkin Sean S Lehmler Hans-Joachim HJ

Acta crystallographica. Section E, Structure reports online 20140426 Pt 5

In the crystal structure of the title compound, C6H2Cl2INO2, there are weak C-H⋯Cl inter-actions and I⋯O [3.387 (4) Å] close contacts. These inter-actions form sheets in the ac plane, with the closest contact between adjacent planes occurring between inversion-related nitro O atoms [3.025 (8) Å]. The molecule possesses mirror symmetry, with the halogen, N and C atoms all lying in the mirror plane. Hence, the dihedral angle between the benzene ring and the nitro group is 90°. ...[more]

PMID: 24860400

Similar Datasets

Crystal structure of 1,3,5-trimethyl-2,4-di-nitro-benzene.

Project description:In the title compound, C9H10N2O4, the planes of the nitro groups subtend dihedral angles of 55.04 (15) and 63.23 (15)° with that of the aromatic ring. These tilts are in opposite senses and the mol-ecule possesses approximate mirror symmetry about a plane normal to the mol-ecule. In the crystal, mol-ecules form stacks in the [100] direction with adjacent mol-ecules related by translation, although the centroid-centroid separation of 4.136 (5) Å is probably too long to regard as a significant aromatic π-π stacking inter-action. An extremely weak C-H⋯O inter-action is also present.

| S-EPMC4555366 | biostudies-literature

4-Chloro-1-iodo-2-nitro-benzene.

Project description:In the mol-ecule of the title compound, C(6)H(3)ClINO(2), the nitro group is disordered over two sites with occupancies of 0.506?(6) and 0.494?(6). The dihedral angles between the benzene ring and the two disordered components of the nitro group are 29.0?(2) and 51.0?(3)°. The disordering avoids short O?O inter-molecular contacts in the crystal.

| S-EPMC2968683 | biostudies-other

Bifenox: methyl 5-(2,4-di-chloro-phen-oxy)-2-nitro-benzoate.

Project description:In the title compound, the herbicide bifenox, C14H9Cl2NO5, the dihedral angle between the dichlorobenzene and nitro-benzene rings is 78.79?(14)°. In the crystal, C-H?O hydrogen bonds give rise to a three-dimensional network structure in which there are both a ?-? inter-action [ring centroid separation = 3.6212?(16)?Å] and a C-Cl?? inter-action [Cl?ring centroid = 3.4754?(8)?Å]. In addition, short Cl?Cl contacts [3.3767?(11) and 3.3946?(11)?Å] are present.

| S-EPMC3793716 | biostudies-literature

Anomalous halogen bonds in the crystal structures of 1,2,3-tri-bromo-5-nitro-benzene and 1,3-di-bromo-2-iodo-5-nitro-benzene.

Project description:The title trihalogenated nitro-benzene derivatives, C6H2Br3NO2 and C6H2Br2INO2, crystallize in triclinic and monoclinic cells, respectively, with two mol-ecules per asymmetric unit in each case. The asymmetric unit of the tri-bromo compound features a polarized Br(δ+)⋯Br(δ-) inter-molecular halogen bond. After substitution of the Br atom in the para position with respect to the nitro group, the network of X⋯X halogen contacts is reorganized. Two inter-molecular polarized halogen bonds are then observed, which present the uncommon polarization Br(δ+)⋯I(δ-): the more electronegative site (Br) behaves as a donor and the less electronegative site (I) as an acceptor for the charge transfer.

| S-EPMC4571367 | biostudies-literature

1-Iodo-4-meth-oxy-2-nitro-benzene.

Project description:In the title compound, C(7)H(6)INO(3), the 12 non-H atoms are planar, with an r.m.s. deviation of 0.016?Å. A close intra-molecular I?O inter-action [3.0295?(13)?Å] is present. Inter-molecular I?O inter-actions [3.3448?(13)?Å] lead to the formation of zigzag chains along the b axis. These are assembled into layers by weak ?-? inter-actions [centroid-centroid distance = 3.8416?(9)?Å], and the layers stack along the a axis, being connected by C-H?O contacts.

| S-EPMC3295526 | biostudies-literature

Crystal structure of 2,4-di-nitro-phenyl 4-methyl-benzene-sulfonate: a new polymorph.

Project description:The title compound, C13H10N2O7S, was synthesized via a nucleophilic substitution reaction between 2,4-di-nitro-phenol and p-toluene-sulfonyl chloride. This crystal structure is a polymorph of CSD entry WUVYUH [Vembu et al. (2003). Acta Cryst, E59, o378-380]. The aromatic substituents on the sulfonate group are oriented gauche to one another with a C-O-S-C torsion angle of -62.0 (3)°. The supra-molecular features that contribute to the crystal stability are offset π-π [centroid-centroid distance = 3.729 (2) Å] and multiple C-H⋯O inter-actions.

| S-EPMC4555369 | biostudies-literature

Crystal structure of tetra-butyl-ammonium bromide-1,2-di-iodo-3,4,5,6-tetra-fluoro-benzene-di-chloro-methane (2/2/1).

Project description:The crystallization of a 1:1 molar solution of 1,2-di-iodo-3,4,5,6-tetra-fluoro-benzene (o-DITFB) and tetra-butyl-ammonium bromide (n-Bu4NBr) from di-chloro-methane yielded pure white crystals of a halogen-bonded compound, C16H36N(+)·Br(-)·C6F4I2·0.5CH2Cl2 or [(n-Bu4NBr)(o-DITFB)]·0.5CH2Cl2. The compound may be described as a quaternary system and may be classified as a salt-cocrystal solvate. The asymmetric unit contains one mol-ecule of solvent, two o-DITFB mol-ecules, two cations (n-Bu4N(+)) and two crystallographically distinct bromide ions [?I ? Br- ? I = 144.18?(1) and 135.35?(1)°]. The bromide ion is a bidentate halogen-bond acceptor which inter-acts with two covalently bonded iodines (i.e. halogen-bond donors), resulting in a one-dimensional polymeric zigzag chain network approximately along the a axis. The observed short contacts and angles are characteristic of the non-covalent inter-action [d C-I?Br = 3.1593?(4)-3.2590?(5)?Å; ?C-I?Br = 174.89?(7) and 178.16?(7)°]. It is noted that iodine acts as both a halogen-bond donor and a weak CH hydrogen-bond acceptor, while the bromide ions act as acceptors for weak CH hydrogen bonds and halogen bonds.

| S-EPMC4420043 | biostudies-literature

1-Chloro-methyl-4-nitro-benzene.

Project description:In the title compound, C(7)H(6)ClNO(2), the nitro group is almost coplanar with the aromatic ring [dihedral angle = 2.9 (2)°], but the Cl atom deviates from the ring plane by 1.129 (1) Å. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions to generate chains.

| S-EPMC3006927 | biostudies-literature

2-Chloro-4-(2-iodo-benzene-sulfonamido)-benzoic acid.

Project description:In the title compound, C(13)H(9)ClINO(4)S, the dihedral angle between the aromatic rings is 81.04?(17)°. The disposition of the I and Cl atoms attached to the two rings is anti. In the crystal, mol-ecules are connected via O-H?O and N-H?O hydrogen bonds.

| S-EPMC3120592 | biostudies-literature

1-Chloro-methyl-sulfinyl-2-nitro-benzene.

Project description:In the title compound, C(7)H(6)ClNO(3)S, the nitro group forms a dihedral angle of 2.7?(4)° with the benzene ring. The bond-angle sum at the S atom is 303.7°. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming layers lying parallel to (-101).

| S-EPMC3515295 | 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