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2-(2-{[4-氧代-3-(2-苯基-乙基)-3,4-二氢喹唑啉-2-基]硫烷基}乙基)-2,3-二氢-1H-异吲哚-1,3-二酮

2-(2-{[4-Oxo-3-(2-phenyl-eth-yl)-3,4-dihydro-quinazolin-2-yl]sulfan-yl}eth-yl)-2,3-dihydro-1H-isoindole-1,3-dione.

作者信息

El-Azab Adel S, Abdel-Aziz Alaa A-M, Al-Obaid Abdulrahman M, Ng Seik Weng, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2057-8. doi: 10.1107/S1600536812025883. Epub 2012 Jun 13.

Abstract

In the title compound, C(26)H(21)N(3)O(3)S, 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 SCH(2)CH(2) chain to the pyrimidinyl C atom that lies between the two N atoms. Also, the phenyl group is linked by a CH(2)CH(2) 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, mol-ecules are consolidated into a three-dimensional architecture by C-H⋯O inter-actions, involving all three carbonyl-O atoms, and π-π inter-actions occurring between the pyrimidinyl and isoindole-benzene rings [inter-centroid distance = 3.5330 (13) Å].

摘要

在标题化合物C(26)H(21)N(3)O(3)S中,喹唑啉基基本呈平面状[10个非氢原子的均方根偏差 = 0.057 Å]。异吲哚啉-1,3-二酮基团通过一个SCH(2)CH(2)链与位于两个氮原子之间的嘧啶基碳原子相连。此外,苯基通过一个CH(2)CH(2)链在与羰基相邻的氮原子处相连。这导致这些取代基位于中心喹唑啉基单元的两侧,前者大致平行[二面角 = 4.93 (7)°],而苯基相对于中心喹唑啉稠环系统呈倾斜状[二面角 = 71.61 (9)°]。在晶体中,分子通过涉及所有三个羰基氧原子的C—H⋯O相互作用以及嘧啶基和异吲哚苯环之间发生的π-π相互作用[质心间距 = 3.5330 (13) Å]巩固成三维结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/204e/3393323/dbcd73c3e212/e-68-o2057-fig1.jpg

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