首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >2-(2-{4-Oxo-3-(2-phenyl­eth­yl)-34-dihydro­quinazolin-2-ylsulfan­yl}eth­yl)-23-dihydro-1H-isoindole-13-dione
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2-(2-{4-Oxo-3-(2-phenyl­eth­yl)-34-dihydro­quinazolin-2-ylsulfan­yl}eth­yl)-23-dihydro-1H-isoindole-13-dione

机译:2-(2-{4-Oxo-3-(2-苯基­乙炔基)-34-二氢­喹唑啉-2-基硫­基}乙­基)-23-二氢-1H-异吲哚-13-二酮

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摘要

In the title compound, C26H21N3O3S, the quinazolinyl group is essentially planar [r.m.s. deviation for the 10 non-H atoms = 0.057 Å]. The isoindoline-1,3-dione group is linked by an SCH2CH2 chain to the pyrimidinyl C atom that lies between the two N atoms. Also, the phenyl group is linked by a CH2CH2 chain at the N atom adjacent to the carbonyl group. This results in a conformation with these substituents lying to either side of the central quinazolinyl unit, with the former being approximately parallel [dihedral angle = 4.93 (7)°], and the phenyl group being inclined [dihedral angle = 71.61 (9)°] to the central quinazolinyl fused-ring system. In the crystal, mol­ecules are consolidated into a three-dimensional architecture by C—H⋯O inter­actions, involving all three carbonyl-O atoms, and π–π inter­actions occurring between the pyrimidinyl and isoindole-benzene rings [inter-centroid distance = 3.5330 (13) Å].
机译:在标题化合物C26H21N3O3S中,喹唑啉基基团基本上是平面的[r.m.s. 10个非H原子的偏差= 0.057]。异吲哚啉-1,3-二酮基团通过SCH2CH2链连接至位于两个N原子之间的嘧啶基C原子。另外,苯基在与羰基相邻的N原子上通过CH 2 CH 2链连接。这导致这些取代基位于中心喹唑啉基单元两侧的构象,前者近似平行[二面角= 4.93(7)°],苯基倾斜[二面角= 71.61(9)°]。到中央喹唑啉基稠环系统。在晶体中,分子通过涉及所有三个羰基-O原子的C-H⋯O相互作用以及在嘧啶基和异吲哚-苯环之间发生的π-π相互作用而固结为三维结构[质心间距离= 3.5330 (13)Å]。

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