Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diclomezine: 6-(3,5-dichloro-4-methyl-phen-yl)pyridazin-3(2H)-one.

ABSTRACT: In the title compound, C(11)H(8)Cl(2)N(2)O, the benzene and pyridazine rings are tilted by 8.6?(1)° relative to each other. In the crystal, pairs of inter-molecular N-H?O hydrogen bonds form centrosymmetric dimers. ?-? contacts with centroid-centroid distances of 3.698?(2) and 3.751?(1)?Å and halogen-halogen inter-actions [3.379?(1)?Å] also stabilize the structure.

SUBMITTER: Kim H

PROVIDER: S-EPMC3011476 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diclomezine: 6-(3,5-dichloro-4-methyl-phen-yl)pyridazin-3(2H)-one.

Kim Hyunjee H Kim Tae Ho TH Kim Jineun J Park Ki-Min KM

Acta crystallographica. Section E, Structure reports online 20101120 Pt 12

In the title compound, C(11)H(8)Cl(2)N(2)O, the benzene and pyridazine rings are tilted by 8.6 (1)° relative to each other. In the crystal, pairs of inter-molecular N-H⋯O hydrogen bonds form centrosymmetric dimers. π-π contacts with centroid-centroid distances of 3.698 (2) and 3.751 (1) Å and halogen-halogen inter-actions [3.379 (1) Å] also stabilize the structure. ...[more]

PMID: 21589541

Similar Datasets

4,5-Dichloro-2-methyl-pyridazin-3(2H)-one.

Project description:The asymmetric unit of the title compound, C(5)H(4)Cl(2)N(2)O, contains one half-mol-ecule: all the non-H atoms lie on a crystallographic mirror plane. In the crystal structure, mol-ecules are linked into chains along the c axis by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2971970 | biostudies-literature

6-Methyl-2-p-tolyl-4-[3-(trifluoro-meth-yl)phen-yl]pyridazin-3(2H)-one.

Project description:In the title mol-ecule, C(19)H(15)F(3)N(2)O, the benzene rings of the tolyl and trifluoro-methyl-phenyl groups form dihedral angles of 64.1 (2) and 38.5 (2)°, respectively, with the pyridazine ring. The CF(3) group is disordered over two orientations, with site-occupancy factors of ca 0.56 and 0.44.

| S-EPMC2961053 | biostudies-literature

N-(3,5-Dichloro-phen-yl)-4-methyl-benzene-sulfonamide.

Project description:In the crystal structure of the title compound, C(13)H(11)Cl(2)NO(2)S, the conformation of the N-C bond in the C-SO(2)-NH-C segment is gauche with respect to the SO bonds. The two benzene rings are tilted by 79.6?(1)° relative to each other. In the crystal, inversion dimers linked by pairs of N-H?O hydrogen bonds occur.

| S-EPMC2970379 | biostudies-literature

5-[(3,5-Dichloro-anilino)meth-yl]-N-(3,5-dichloro-phen-yl)-6-methyl-2-phenyl-pyrimidin-4-amine.

Project description:In the title compound, C24H18Cl4N4, the pyrimidine ring makes dihedral angles of 19.1 (2), 4.1 (2) and 67.5 (2)°, respectively, with phenyl and two benzene rings, and the mol-ecular conformation is stabilized by an intra-molecular N-H⋯N hydrogen bond closing a six-membered ring with an S(6) motif. In the crystal, a pair of inter-molecular N-H⋯N hydrogen bonds connect two mol-ecules, forming inversion dimers with R2(2)(12) motifs. C-H⋯π inter-actions links the dimers into a chain running along the a-axis direction. There are also π-π stacking inter-actions [centroid-centroid distance = 3.666 (4) Å] between the benzene rings of adjacent chains.

| S-EPMC3588999 | biostudies-literature

4-(3,4-Dichloro-phen-yl)-3,4-dihydronaphthalen-1(2H)-one.

Project description:The title compound, C(16)H(12)Cl(2)O, was synthesized from 1-naphthol and 1,2-dichloro-benzene with anhydrous aluminium chloride as a cataylst. In the mol-ecule, the two ring systems are approximately perpendicular to one other with a dihedral angle of 82.06 (4)°. There are two CH-type hydrogen bonds.

| S-EPMC2915198 | biostudies-literature

N'-[(1E)-(3,5-Dichloro-2-hydroxy-phen-yl)(phen-yl)methyl-ene]-4-methoxy-benzohydrazide.

Project description:The title compound, C(21)H(15)Cl(2)N(2)O(3), displays a trans configuration with respect to the C=N double bond. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯N hydrogen bond.

| S-EPMC2915261 | biostudies-literature

4-Chloro-N-(3,5-dichloro-phen-yl)-2-methyl-benzene-sulfonamide.

Project description:In the title compound, C(13)H(10)Cl(3)NO(2)S, torsion angle of the C-SO(2)-NH-C group in the mol-ecule is -58.57?(26)°. The sulfonyl and aniline benzene rings are tilted relative to each other by 84.2?(1)°. The crystal structure features inversion-related dimers linked by pairs of N-H?O hydrogen bonds.

| S-EPMC3247457 | biostudies-literature

Crystal structure of 4-(4-chloro-phen-yl)-6-(morpholin-4-yl)pyridazin-3(2H)-one.

Project description:In the title compound, C14H14ClN3O2, the morpholine ring adopts a chair conformation, with the exocyclic N-C bond in an equatorial orientation. The 1,6-di-hydro-pyridazine ring is essentially planar, with a maximum deviation of 0.014 (1) Å, and forms a dihedral angle of 40.16 (7)° with the plane of the benzene ring. In the crystal, pairs of centrosymmetrically related mol-ecules are linked into dimers via N-H⋯O hydrogen bonds, forming R 2 (2)(8) ring motifs. The dimers are connected via C-H⋯O and C-H⋯Cl hydrogen bonds, forming a three-dimensional network. Aromatic π-π stacking inter-actions [centroid-centroid distance = 3.6665 (9) Å] are also observed. Semi-empirical mol-ecular orbital calculations were carried out using the AM1 method. The calculated dihedral angles between the pyridizine and benzene rings and between the pyridizine and morpholine (all atoms) rings are 34.49 and 76.96°, respectively·The corresponding values obtained from the X-ray structure determination are 40.16 (7) and 12.97 (9)°, respectively. The morpholine ring of the title compound in the calculated gas-phase seems to have a quite different orientation compared to that indicated by the X-ray structure determination.

| S-EPMC4571363 | biostudies-literature

N-(3,5-Dichloro-phen-yl)benzamide.

Project description:The conformation of the H-N-C=O unit in the title compound, C(13)H(9)Cl(2)NO, is trans, similar to the conformation observed in N-(3-chloro-phen-yl)benzamide, N-(2,3-dichloro-phen-yl)benzamide, N-(2,4-dichloro-phen-yl)benzamide, N-(2,6-dichloro-phen-yl)benzamide and N-(3,4-dichloro-phen-yl)benz-amide. The amide group makes dihedral angles of 14.3?(8) and 44.4?(4)° with the benzoyl and aniline rings, respectively, while the benzoyl and aniline rings form a dihedral angle of 58.3?(1)°. The mol-ecules are linked by N-H?O hydrogen bonds into infinite chains running along the c axis.

| S-EPMC2961786 | biostudies-literature

2,4-Dichloro-N-(3,5-dichloro-phen-yl)benzene-sulfonamide.

Project description:In the title compound, C(12)H(7)Cl(4)NO(2)S, the N-H bond in the C-SO(2)-NH-C segment is syn with respect to the ortho-Cl atom of the sulfonyl-benzene ring and one of the meta-Cl atoms of the aniline ring. The C-SO(2)-NH-C torsion angle is -93.9?(2)°. The benzene rings are tilted relative to each other by 61.9?(1)°. The crystal structure features inversion-related dimers linked by pairs of N-H?O hydrogen bonds.

| S-EPMC3247380 | 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