3-(1,3-Diphenylpropan-2-yl)-4-methyl-6-phenylisoxazolo[3,4-d] pyridazin-7(6H)-one

Charles F. Campana, Joseph Mirzaei, Chris Koerner, Christina Gates, Nicholas R. Natale

Research output: Contribution to journalArticlepeer-review

Abstract

In the title compound, C27H23N3O 2, 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⋯π interactions (C - O,N,C > 3.4A), while significant π-π-stacking interactions are absent.

Original languageEnglish
Pages (from-to)o1680-o1681
JournalActa Crystallographica Section E: Structure Reports Online
Volume69
Issue number11
DOIs
StatePublished - Nov 2013

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