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Crystal structure of 4-(4-chlorophenyl)-6-(morpholin-4-yl)pyridazin-3(2H)-one    
Yazarlar
Prof. Dr. Abdullah AYDIN
Kastamonu Üniversitesi
Mehmet Akkurt
At Sukuroglu
Orhan Buyukgungor
Özet
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-dihydropyridazine 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 molecules are linked into dimers via N-H···O hydrogen bonds, forming R22(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 interactions [centroid-centroid distance = 3.6665 (9) Å] are also observed. Semi-empirical molecular 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.
Anahtar Kelimeler
Crystal structure | Hydrogen bonding | Pyridazinone derivative | π-π stacking interactions
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
Dergi ISSN 2056-9890
Makale Dili İngilizce
Basım Tarihi 08-2015
Cilt No 71
Sayı 1
Sayfalar 944 / 946
Doi Numarası 10.1107/S2056989015012980
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 2
SCOPUS 3
Crystal structure of 4-(4-chlorophenyl)-6-(morpholin-4-yl)pyridazin-3(2H)-one

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