crystal structure of 4-(4-chlorophenyl)-6-(morpholin-4-yl)pyridazin-3(2h)-one

Tiklamalar: 234
ID: 239719
2015
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Ozet
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.
Referans Anahtari
aydn2015actacrystal Kullanarak makale yazarken otomatik alinti icin bu anahtari kullanin SciMatic Makale Yoneticisi veya Tez Yoneticisi
Yazarlar ;Abdullah Aydın;Mehmet Akkurt;Murat Şüküroğlu;Orhan Büyükgüngör
Dergi Disability and rehabilitation
Yil 2015
DOI
10.1107/S2056989015012980
URL
http://scripts.iucr.org/cgi-bin/paper?S2056989015012980
Anahtar Kelimeler
crystal structure hydrogen bonding π–π stacking interactionschemistry pyridazinone derivative

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