首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >3-(13-Di­phenyl­propan-2-yl)-4-methyl-6-phenyl­isoxazolo34-dpyridazin-7(6H)-one
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3-(13-Di­phenyl­propan-2-yl)-4-methyl-6-phenyl­isoxazolo34-dpyridazin-7(6H)-one

机译:3-(13-二­苯基­丙-2-基)-4-甲基-6-苯基­异恶唑34-d哒嗪-7(6H)-one

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摘要

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⋯π inter­actions (C—O,N,C > 3.4 A), while significant π–π-stacking inter­actions are absent.
机译:在标题化合物C27H23N3O2中,从与异恶唑基团相邻的次甲基分叉出来的双甲基苄基基团均同位于哒嗪酮部分的甲基,如C.C距离为3.812(2)和4.369( 2)在每个苄基的甲基碳和最接近的环碳之间。这种构象保留在CDCl3溶液中,这通过对甲基H原子的 1 H NMR信号具有明显的苯基保护作用来证明。异恶唑并[3,4-d]哒嗪环体系实际上是平面的(r.m.s.与平面度的偏差= 0.031Å),但N键合的苯基基团以55.05–(3)°的环-环角倾斜。在晶体中,T形分子以互锁的方式排列,沿着[10-1]形成棒状组件。分子通过不显着的弱C–H⋯N,C–H⋯O和C–H⋯π相互作用(C-O,N,C> 3.4 A)结合在一起,而没有明显的π–π堆积相互作用。

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