Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(4,5-Dihydro-1H-benzo[g]indazol-3-yl)pyridinium chloride dihydrate.

ABSTRACT: In the cation of the title compound, C(16)H(14)N(3) (+)·Cl(-)·2H(2)O, the cyclo-hexa-1,3-diene ring displays a screw-boat conformation and the pyridine ring is slightly twisted with respect to the pyrazole ring with a dihedral angle of 4.56?(12)°. In the crystal, ions and water mol-ecules are linked into a three-dimensional network by classical N-H?O, N-H?Cl, O-H?Cl and O-H?O hydrogen bonds and by ?-? stacking inter-actions, with centroid-centroid distances of 3.7580?(14) and 3.7794?(14)?Å.

SUBMITTER: Yang LF

PROVIDER: S-EPMC3414298 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-(4,5-Dihydro-1H-benzo[g]indazol-3-yl)pyridinium chloride dihydrate.

Yang Luan-Fang LF Hou Hong-Bo HB Liu Yi-Ming YM

Acta crystallographica. Section E, Structure reports online 20120707 Pt 8

In the cation of the title compound, C(16)H(14)N(3) (+)·Cl(-)·2H(2)O, the cyclo-hexa-1,3-diene ring displays a screw-boat conformation and the pyridine ring is slightly twisted with respect to the pyrazole ring with a dihedral angle of 4.56 (12)°. In the crystal, ions and water mol-ecules are linked into a three-dimensional network by classical N-H⋯O, N-H⋯Cl, O-H⋯Cl and O-H⋯O hydrogen bonds and by π-π stacking inter-actions, with centroid-centroid distances of 3.7580 (14) and 3.7794 (14) Å. ...[more]

PMID: 22904831

Similar Datasets

4-(3-Methyl-4,5-dihydro-1H-benzo[g]indazol-1-yl)benzene-sulfonamide.

Project description:In the title compound, C(18)H(17)N(3)O(2)S, the aromatic ring bearing the sulfamide unit is aligned at 61.65?(1)° with respect to the pyrrole ring; its amino group forms N-H?N and N-H?O hydrogen bonds to neighboring mol-ecules, generating sheets in the ac plane.

| S-EPMC3200647 | biostudies-literature

4-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride.

Project description:The crystal structure of the title compound, C(7)H(8)N(5)S(+)·Cl(-), is stabilized by inter-molecular N-H?Cl and N-H?S hydrogen-bond inter-actions.

| S-EPMC2960705 | biostudies-literature

3-(4-Pyrid-yl)-4,5-dihydro-1H-benzo[g]indazole.

Project description:In the mol-ecular structure of the title compound, C(16)H(13)N(3), the cyclo-hexa-1,3-diene ring displays a screw-boat conformation and the pyridine ring is twisted by a dihedral angle of 29.13 (9)° with respect to the pyrazole ring. Mol-ecules are linked into a supra-molecular structure by N-H⋯N hydrogen bonding.

| S-EPMC2960070 | biostudies-literature

3-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride.

Project description:In the title compound, C(7)H(8)N(5)S(+)·Cl(-), the dihedral angle formed by the pyridine ring with the triazole ring is 10.0?(1)°. There are weak inter-molecular hydrogen-bond inter-actions in the crystal structure, involving the NH and NH(2) groups as donors, and the chloride anion, the S atom in the thio-ketone group and the unsubstituted ring N atom as acceptors.

| S-EPMC2915207 | biostudies-other

2-[4-(4,5-Dihydro-1H-pyrrol-2-yl)phen-yl]-4,5-dihydro-1H-imidazole.

Project description:The mol-ecule of the title compound, C(12)H(14)N(4), lies about a crystallographic inversion centre. The five- and six-membered rings are twisted from each other, forming a dihedral angle of 18.06 (7)°. In the crystal structure, neighbouring mol-ecules are linked by inter-molecular N-H⋯N hydrogen bonds into one-dimensional infinite chains forming 18-membered rings with R(2) (2)(18) motifs. The crystal structure is further stabilized by weak inter-molecular π-π stacking [centroid-centroid distance = 3.8254 (6) Å] and C-H⋯π inter-actions.

| S-EPMC2960053 | biostudies-literature

Ethyl N-[4-(3-methyl-4,5-dihydro-benzo[g]indazol-1-yl)phenyl-sulfon-yl]thio-carbam-ate ethanol monosolvate.

Project description:The title compound, C(21)H(20)N(3)O(3)S(2)·CH(3)CH(2)OH, comprises two independent organic mol-ecules and two ethanol solvent mol-ecules. The mol-ecules are related by pseudo-mirror symmetry. In both mol-ecules, the N-bound benzene ring is twisted out of the plane of the pyrazole ring [the dihedral angles are 51.4 (3) and 44.1 (3)°, respectively]. Similarly, the benzene ring of the 1,2-dihydro-naphthalene residue is inclined with respect to the five-membered ring [dihedral angles 18.3 (3) and 22.2 (3)°]. Overall, each mol-ecule has a flattened U shape. Dimeric aggregates mediated by O-H⋯N(pyrazole) and amide-N-H⋯O hydrogen bonds feature in the crystal packing, whereby the ethanol mol-ecules link the independent organic mol-ecules, leading to four-mol-ecule aggregates.

| S-EPMC3200955 | biostudies-literature

2-[4-(4,5-Dihydro-1H-imidazol-2-yl)phen-yl]-4,5-dihydro-1H-imidazol-3-ium 4-amino-benzoate.

Project description:In the cation of the title compound, C(12)H(15)N(4) (+)·C(7)H(6)NO(2) (-), the benzene ring makes dihedral angles of 30.51?(9) and 25.64?(9)° with the imidazole and imidazolinium rings, respectively. In the crystal, inter-molecular N-H?O and N-H?N hydrogen-bonding inter-actions link the mol-ecules into a three-dimensional network.

| S-EPMC3050166 | biostudies-literature

Bis[μ-1,4-bis-(4,5-dihydro-1H-imidazol-2-yl)benzene-κN:N]silver(I) dinitrate dihydrate.

Project description:The reaction of 1,4-bis-(4,5-dihydro-1H-imidazol-2-yl)benzene (bib) with silver(I) nitrate in a 1:1 molar ratio generates the metallacyclic title complex, [Ag(2)(C(12)H(14)N(4))(2)](NO(3))(2)·2H(2)O, in which the bib ligand displays a cis configuration. Each bib ligand acts as a bidentate bridging ligand connecting a pair of Ag(I) ions to form a [2 + 2] metallamacrocycle in which the Ag⋯Ag distance is 6.77 (2) Å. Each Ag(I) ion has weak contacts (2.91 Å) with the nitrate anion. The uncoordinated water mol-ecules make hydrogen bonds with nitrate O atoms, forming chains. The H atoms attached to the uncoordinated nitro-gen inter-act with these chains through N-H⋯O hydrogen bonds, forming layers parallel to the (11) plane.

| S-EPMC2960425 | biostudies-literature

4-(1H-Tetra-zol-5-yl)pyridinium chloride.

Project description:In the cation of the title compound, C(6)H(6)N(5) (+)·Cl(-), the tetra-zole and pyridine rings are nearly coplanar, making a dihedral angle of 5.58?(11)°. The organic cations are linked to the chloride anions via N-H?Cl hydrogen bonds, forming chains along [110].

| S-EPMC3011446 | biostudies-literature

2-(4,5-Dihydro-1H-imidazol-2-yl)-pyridine.

Project description:In the mol-ecule of the title compound, C(8)H(9)N(3), a new imidazoline derivative, the six- and five-membered rings are slightly twisted away from each other, forming a dihedral angle of 7.96 (15)°. In the crystal structure, neighbouring mol-ecules are linked together by inter-molecular N-H⋯N hydrogen bonds into extended one-dimensional chains along the a axis. The pyridine N atom is in close proximity to a carbon-bound H atom of the imidazoline ring, with an H⋯N distance of 2.70 Å, which is slightly shorter than the sum of the van der Waals radii of these atoms (2.75 Å). The crystal structure is further stabilized by inter-molecular C-H⋯π and π-π inter-actions (centroid-to-centroid distance 3.853 Å).

| S-EPMC2969000 | 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