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8-甲基-2-氧代-4-(噻吩-2-基)-1,2,5,6,7,8-六氢喹啉-3-腈

8-Methyl-2-oxo-4-(thio-phen-2-yl)-1,2,5,6,7,8-hexa-hydro-quinoline-3-carbonitrile.

作者信息

Asiri Abdullah M, Faidallah Hassan M, Saqer Alaa Anwar Ahmad, Ng Seik Weng, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2291-2. doi: 10.1107/S160053681202836X. Epub 2012 Jun 30.

Abstract

In the title compound, C(15)H(14)N(2)OS, the pyridinone ring in the fused-ring system is nearly planar (r.m.s. deviation = 0.011 Å) and the cyclo-hexene ring has a twisted half-boat conformation with the methyl-ene C atom adjacent to the methine C atom deviating by 0.592 (7) Å from the plane defined by the remaining five atoms (r.m.s. deviation = 0.108 Å). The thienyl ring is disordered over two almost coplanar positions of opposite orientation in a 0.649 (4):0.351 (4) ratio, and forms dihedral angles of 51.4 (3) (major component) and 54.2 (3)°, respectively, with the pyridinone ring. In the crystal, inversion-related mol-ecules associate via an eight-membered {⋯HNCO}(2) synthon and these are linked into a linear supra-molecular chain along the a axis by weak π-π inter-actions that occur between centrosymmetrically related pyridinone rings [centroid-centroid distance = 3.889 (2) Å].

摘要

在标题化合物C(15)H(14)N(2)OS中,稠环体系中的吡啶酮环近乎平面(均方根偏差 = 0.011 Å),环己烯环具有扭曲的半船式构象,与次甲基C原子相邻的亚甲基C原子偏离由其余五个原子所定义平面0.592 (7) Å(均方根偏差 = 0.108 Å)。噻吩环在两个几乎共面但取向相反的位置上无序,比例为0.649 (4):0.351 (4),并且分别与吡啶酮环形成51.4 (3)°(主要组分)和54.2 (3)°的二面角。在晶体中,通过一个八元{⋯HNCO}(2) 合成子,与反演相关的分子缔合,并且通过在中心对称相关的吡啶酮环之间发生的弱π-π相互作用,这些分子沿着a轴连接成一条线性超分子链[质心-质心距离 = 3.889 (2) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/509f/3394069/5e67381193b8/e-68-o2291-fig1.jpg

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