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

ABSTRACT: 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.

SUBMITTER: Ayd?n A

PROVIDER: S-EPMC3052151 | biostudies-literature | 2011 Feb

REPOSITORIES: biostudies-literature

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

Aydın Abdullah A Süküroğlu Murat M Akkurt Mehmet M Büyükgüngör Orhan O

Acta crystallographica. Section E, Structure reports online 20110219 Pt 3

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, θ = 8.89 (15) and ϕ = 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⋯π inter-actions also contribute to the stability of the str ...[more]

PMID: 21522416

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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.

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