Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-[2-(4-Benzyl-piperazin-1-ylcarbon-yl)eth-yl]-5,6-diphenyl-pyridazin-3(2H)-one.

ABSTRACT: The title compound, C(30)H(30)N(4)O(2), has a non-planar conformation, the dihedral angles formed by the pyridazinone ring plane and the three phenyl rings being 54.61?(7), 51.10?(7) and 59.53?(8)°. The piperazine ring adopts a chair conformation. Inter- and intra-molecular C-H?O contacts are found in the crystal structure and these consolidate the three-dimensional packing.

SUBMITTER: Ayd?n A

PROVIDER: S-EPMC2961344 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-[2-(4-Benzyl-piperazin-1-ylcarbon-yl)eth-yl]-5,6-diphenyl-pyridazin-3(2H)-one.

Aydın Abdullah A Doğruer Deniz S DS Akkurt Mehmet M Büyükgüngör Orhan O

Acta crystallographica. Section E, Structure reports online 20080510 Pt 6

The title compound, C(30)H(30)N(4)O(2), has a non-planar conformation, the dihedral angles formed by the pyridazinone ring plane and the three phenyl rings being 54.61 (7), 51.10 (7) and 59.53 (8)°. The piperazine ring adopts a chair conformation. Inter- and intra-molecular C-H⋯O contacts are found in the crystal structure and these consolidate the three-dimensional packing. ...[more]

PMID: 21202554

Similar Datasets

4-[(tert-Butyl-diphenyl-sil-yloxy)meth-yl]pyridazin-3(2H)-one.

Project description:In the title compound, C21H24N2O2Si, the carbonyl group of the heterocyclic ring and the O atom of the silyl ether group are placed toward opposite sides and the tert-butyl and pyridazinone moieties are anti-oriented across the Si-O bond [torsion angle = -168.44?(19)°]. In the crystal, mol-ecules are assembled into inversion dimers through co-operative N-H?O hydrogen bonds between the NH groups and O atoms of the pyridazinone rings of neighbouring mol-ecules. The dimers are linked by ?-? inter-actions involving adjacent pyridazinone rings [centroid-centroid distance = 3.8095?(19)?Å], generating ladder-like chains along the b-axis direction. The chains are further linked into a two-dimensional network parallel to the ab plane through weak C-H?? inter-actions.

| S-EPMC4004440 | biostudies-literature

5-[(tert-Butyl-diphenyl-sil-yloxy)meth-yl]pyridazin-3(2H)-one.

Project description:In the title compound, C21H24N2O2Si, a new pyridazin-3(2H)-one derivative, the carbonyl group of the heterocyclic ring and the O atom of the silyl ether are located on the same side of the pyridazinone ring and the C-C-O-Si torsion angle is -140.69?(17)°. In the crystal, mol-ecules are linked by pairs of strong N-H?O hydrogen bonds into centrosymmetric dimers with graph-set notation R 2 (2)(8). Weak C-H?? inter-actions are also observed.

| S-EPMC3885075 | biostudies-literature

2-{2-[4-(4-Fluoro-phen-yl)piperazin-1-yl]-2-oxoeth-yl}-6-(morpholin-4-yl)-4-phenyl-pyridazin-3(2H)-one.

Project description:In the title compound, C(26)H(28)FN(5)O(3), the morpholine ring adopts a chair conformation. The piperazine ring is puckered [Q(T) = 0.5437?(15)?Å, ? = 8.89?(15) and ? = 357.2?(11)°]. The 1,6-dihydro-pyridazine ring makes dihedral angles of 28.03?(7) and 77.46?(7)° with the phenyl and benzene rings, respectively. In the crystal, mol-ecules are linked along the c axis by C-H?O inter-actions and are flattened parallel to the ac plane. C-H?? inter-actions also contribute to the stability of the structure.

| S-EPMC3052151 | biostudies-literature

1-[4-(4-Chloro-phen-yl)piperazin-1-yl]-3-(6-oxo-3,4-diphenyl-1,6-dihydro-pyridazin-1-yl)propan-1-one.

Project description:In the title compound, C(29)H(27)ClN(4)O(2), the six-membered ring of the pyridazine group is nearly planar [maximum deviation = -0.062?(2)?Å] and its mean plane makes dihedral angles of 43.05?(9), 44.71?(10) and 72.57?(9)°, respectively, with the two phenyl and benzene rings. The piperazine ring has a chair conformation and its mean plane is almost perpendicular to the attached benzene ring, with a dihedral angle of 83.20?(16)°. In the crystal, mol-ecules are linked via two pairs of C-H?O inter-actions, which result in the formation of chains propagating along [10-1]. Neighbouring chains are linked via C-H?? inter-actions.

| S-EPMC3435734 | biostudies-literature

4-Benzyl-6-p-tolyl-pyridazin-3(2H)-one.

Project description:The title compound, C(18)H(16)N(2)O, is a new dihydro-pyridazin-3(2H)-one derivative synthesized in one step by condensation of ?-benzyl-idene-?-tolyl-butenolide with hydrazine. The mol-ecule is not planar; the tolyl and pyridazine rings are twisted with respect to each other making a dihedral angle of 27.35?(9)° and the benzyl ring is nearly perpendicular to the pyridazine ring with a dihedral angle of 85.24?(5)°. In the crystal structure, inversion dimers arise, being linked by pairs of N-H?O hydrogen bonds. Weak C-H?O hydrogen bonds and weak offset ?-? stacking stabilize the packing. The ?-? stacking occurs between the pyridazine rings of symmetry-related mol-ecules, with a centroid-centroid distance of 3.748?Å, an inter-planar distance of 3.605?Å and a slippage of 1.024?Å.

| S-EPMC2969805 | biostudies-other

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

Project description: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.

| S-EPMC3011476 | biostudies-literature

3-[(E)-1-(Benzyl-oxyimino)-eth-yl]-7-(3-methyl-but-2-en-yloxy)-2H-chromen-2-one.

Project description:In the title compound, C(23)H(23)NO(4), the dihedral angle beween the chromen-2-one ring system and the benzene ring is 69.73?(10)° and the mol-ecule adopts an E conformation with respect to the C=N double bond. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds occur, generating R(2) (2)(12) loops.

| S-EPMC3120403 | biostudies-literature

3-[(E)-1-(Benzyl-oxyimino)eth-yl]-2-oxo-2H-chromen-7-yl acetate.

Project description:The title compound, C(20)H(17)NO(5), was prepared by the reaction of 3-acetyl-2-oxo-2H-chromen-7-yl acetate with benzyl-oxy-amine. The mol-ecule adopts an E configuration with respect to the C=N double bond. The dihedral angles between the coumarin ring system, the phenyl ring and the C=N-O-C plane of the oxime unit are 35.83?(6), 35.8?(2) and 69.99?(15)°, respectively. In the crystal, a two-dimensional supra-molecular network is assembled through weak inter-molecular C-H?O hydrogen-bonding inter-actions.

| S-EPMC2983746 | 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

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

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