Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 11 (November 2013)

organic compounds

Acta Cryst. (2013). E69, o1680-o1681    [ doi:10.1107/S160053681302802X ]


C. F. Campana, J. Mirzaei, C. Koerner, C. Gates and N. R. Natale

Abstract: In the title compound, C27H23N3O2, the geminal benzyl groups branching out from the methine adjacent to the isoxazole group are both syn-oriented to the methyl group of the pyridazinone moiety, as reflected by C-C distances of 3.812 (2) and 4.369 (2) Å between the methyl carbon and the nearest ring carbon of each benzyl group. This kind of conformation is retained in CDCl3 solution, as evidenced by distinct phenyl-shielding effects on the 1H NMR signals of the methyl H atoms. The isoxazolo[3,4-d]pyridazin ring system is virtually planar (r.m.s. deviation from planarity = 0.031 Å), but the N-bonded phenyl group is inclined to the former by an ring-ring angle of 55.05 (3)°. In the crystal, the T-shaped mol­ecules are arranged in an inter­locked fashion, forming rod-like assemblies along [10-1]. The mol­ecules are held together by unremarkable weak C-H...N, C-H...O and C-H...[pi] inter­actions (C-O,N,C > 3.4 A), while significant [pi]-[pi]-stacking inter­actions are absent.

CCDC reference: 966122

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