Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystallographic and spectroscopic characterization of 5-chloro-pyridine-2,3-di-amine.

ABSTRACT: The two ortho-amino groups of the title compound, C5H6ClN3, twist out of the plane of the mol-ecule to minimize intra-molecular inter-action between the amino hydrogen atoms. In the crystal, the amino groups and the pyridine N atom engage in inter-molecular hydrogen bonding. The mol-ecules pack into spiral hydrogen-bonded columns with offset face-to-face ?-stacking.

SUBMITTER: Sulovari A

PROVIDER: S-EPMC5598851 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystallographic and spectroscopic characterization of 5-chloro-pyridine-2,3-di-amine.

Sulovari Aron A Tanski Joseph M JM

Acta crystallographica. Section E, Crystallographic communications 20170721 Pt 8

The two ortho-amino groups of the title compound, C5H6ClN3, twist out of the plane of the mol-ecule to minimize intra-molecular inter-action between the amino hydrogen atoms. In the crystal, the amino groups and the pyridine N atom engage in inter-molecular hydrogen bonding. The mol-ecules pack into spiral hydrogen-bonded columns with offset face-to-face π-stacking. ...[more]

PMID: 28932439

Similar Datasets

Crystallographic and spectroscopic characterization of 3-chloro-5-fluoro-salicyl-aldehyde.

Project description:The title compound (systematic name: 3-chloro-5-fluoro-2-hy-droxy-benzaldehyde), C7H4ClFO2, is a dihalogenated salicyl-aldehyde derivative that has been studied for its anti-bacterial characteristics. The salicyl-aldehyde engages in intra-molecular hydrogen bonding with an O-H⋯O distance of 2.6231 (19) Å while the mol-ecules pack together via weak inter-molecular C-H⋯O, C-H⋯F and F⋯O inter-actions and offset face-to-face π-stacking.

| S-EPMC7784655 | biostudies-literature

Bis(2,3-di-chloro-phen-yl) di-sulfide.

Project description:The title compound, C12H6Cl4S2, features an S-S bond [2.0252?(8)?Å] that bridges two 2,3-di-chloro-phenyl rings with a C-S-S-C torsion angle of 88.35?(11)°. The benzene rings are normal one to the other with a dihedral angle of 89.83?(11)°. The crystal structure features inter-molecular Cl?Cl [3.4763?(11)?Å] and ?-? stacking inter-actions [centroid-centroid distances = 3.696?(1) and 3.641?(2)?Å]. Intra-molecular C-H?S inter-actions are also observed.

| S-EPMC4011246 | biostudies-literature

2-Chloro-6-(2,3-di-chloro-benzene-sulfonamido)-benzoic acid.

Project description:In the title compound, C13H8Cl3NO4S, the aromatic rings are oriented at a dihedral angle of 68.94 (1)° and the mol-ecule adopts a V-shape. An intra-molecular N-H⋯O inter-action generates a six-membered S(6) ring motif. In the crystal, pairs of O-H⋯O hydrogen bonds involving the carb-oxy group link the mol-ecules into inversion dimers with an R 2 (2)(8) motif. N-H⋯O and non-classical C-H⋯O inter-actions connect the mol-ecules, forming sheets propagating in (100).

| S-EPMC3684920 | biostudies-literature

7-Chloro-1,2-dihydro-furo[2,3-c]isoquinolin-5-amine.

Project description:In the title compound, C(11)H(9)ClN(2)O, the fused-ring system is essentially planar, with a maximum deviation of 0.0323?(16)?Å. In the crystal, mol-ecules are connected by N-H?O hydrogen bonds forming a zigzag chain along the c axis. Mol-ecules are further stacked along the a axis through weak ?-? inter-actions, the shortest distance between ring centroids being 3.6476?(8)?Å.

| S-EPMC3009143 | biostudies-literature

Crystal structure of 2-[(di-chloro-methane)sulfon-yl]pyridine.

Project description:The asymmetric unit of the title compound, C6H5Cl2NO2S, contains two mol-ecules with similar conformations (r.m.s. overlay fit for the non-H atoms = 0.067?Å). Atoms attached to the pendent Csp (3)-S bond are arranged in a staggered conformation with one of the Cl atoms anti to the C atom in the aromatic ring [C-S-C-Cl torsion angles = 178.41?(11) and -176.70?(13)°]. In the crystal, mol-ecules are linked by C-H?N and C-H?O hydrogen bonds, generating a three-dimensional network, and weak aromatic ?-? stacking is also observed [centroid-centroid separation = 3.8902?(17)?Å].

| S-EPMC4257385 | biostudies-literature

Dichloridobis[3-(4-chloro-phen-yl)-2,N,N-trimethyl-2,3-di-hydro-1,2,4-oxa-diazole-5-amine-?N (4)]platinum(II)-4-chloro-benzaldehyde (1/1).

Project description:In the title 1:1 co-crystal, [PtCl2(C11H14ClN3O)2]·C7H5ClO, the coordination polyhedron of the Pt(II) atom is slightly distorted square-planar with the chloride and 2,3-di-hydro-1,2,4-oxa-diazole ligands mutually trans, as the Pt atom lies on an inversion center. The 4-chloro-benzaldehyde mol-ecules are statistically disordered about an inversion centre with equal occupancies for the two positions. The Pt(II) complex forms a three-dimensional structure through C-H?Cl and weaker C-H?O inter-actions with the 4-chloro-benzaldehyde mol-ecule.

| S-EPMC3793686 | biostudies-literature

4-(2,3-Di-chloro-phen-yl)piperazin-1-ium picrate.

Project description:The title compound, C6H2N3O7 -·C10H13Cl2N2 +, crystallizes with one 1-(2,3-di-chloro-phen-yl)piperazine (DP) cation and one picrate (PA) anion in the asymmetric unit. In the crystal structure, the DP cation and PA anion are inter-connected via several N-H⋯O and C-H⋯O hydrogen bonds. The DP cation and PA anion are further connected through C-Cl⋯π [3.8201 (4), 3.7785 (4) Å] and N-O⋯π [3.7814 (4) Å] inter-actions. The DP cations are further inter-connected via a weak inter-molecular Cl⋯Cl [3.2613 (4) Å] halogen-halogen inter-action. The combination of these supra-molecular inter-actions leads to a herringbone like supra-molecular architecture.

| S-EPMC9462331 | biostudies-literature

4-Chloro-7-methoxy-methyl-2-phenyl-7H-pyrrolo[2,3-b]pyridine.

Project description:In the title compound, C(15)H(13)ClN(2)O, the phenyl group makes a dihedral angle of 7.91 (8)° with the pyrrole ring. The crystal structure forms a three-dimensional network stabilized by π-π inter-actions [centroid-centroid distances = 3.807 (1) Å] between the pyridine and phenyl rings and via inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2983947 | biostudies-literature

Crystal structure of 2,6-di-chloro-4-nitro-pyridine N-oxide.

Project description:In the title compound, C5H2Cl2N2O3, the nitro group is essentially coplanar with the aromatic ring, with a twist angle of 4.00 (6)° and a fold angle of 2.28 (17)°. The crystal structure exhibits a herringbone pattern with the zigzag running along the b axis. The herringbone layer-to-layer distance is 3.0075 (15) Å, with a shift of 5.150 (4) Å. Neighboring mol-ecules are tilted at a 57.83 (4)° (ring-to-ring) angle with each other. The nitro group on one mol-ecule points to the N-oxide group on the neighboring one, with an inter-molecular O⋯N(nitro) distance of 3.1725 (13) Å.

| S-EPMC4647420 | biostudies-literature

(Z)-2,3-Di-chloro-1,4-bis-(4-chloro-phen-yl)but-2-ene-1,4-dione.

Project description:The title compound, C16H8Cl4O2, crystallizes with two independent mol-ecules in the asymmetric unit. Both mol-ecules have a Z conformation around the central double bond and they show significantly different C-C-C-O torsion angles between the aromatic ring and the carbonyl group [30.1?(7) and 3.9?(7)° in one molecule and 23.5?(7) and 9.3?(8)° in the other]. The crystal packing shows short halogen Cl?O [3.003?(5) and 3.246?(4)?Å] and Cl?Cl [3.452?(2)?Å] contacts and aromatic C-H?Cl and C-H?O inter-actions link the molecules, resulting in chains propogating along [100]. The crystal structure also features ?-? stacking inter-actions between aromatic units of the two independent mol-ecules, with a centroid-centroid distance of 3.9264?(6)?Å.

| S-EPMC4158494 | 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