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4-(4-氟苯基)-2-氧代-1,2,5,6-四氢苯并[h]喹啉-3-腈

4-(4-Fluoro-phen-yl)-2-oxo-1,2,5,6-tetra-hydro-benzo[h]quinoline-3-carbonitrile.

作者信息

Zhang Jinpeng, Ding Jie, Yan Shu, Rong Liangce, Xu Lichun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 May 20;65(Pt 6):o1354. doi: 10.1107/S1600536809017991.

DOI:10.1107/S1600536809017991
PMID:21583205
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2969758/
Abstract

In the mol-ecule of the title compound, C(20)H(13)FN(2)O, the fluoro-phenyl ring is oriented at a dihedral angle of 72.76 (3)° with respect to the fused benzene ring. In the crystal structure, inter-molecular N-H⋯O, C-H⋯O and C-H⋯F inter-actions link the mol-ecules into chains. π-π contacts between the quinoline and benzene rings [centroid-centroid distance = 3.918 (3) Å] may further stabilize the structure. A weak C-H⋯π inter-action is also present. The O atom and two of the CH(2) groups of the quinoline ring system are disordered over two positions. The O atom was refined with occupancies of 0.489 (17) and 0.511 (17), while C and H atoms were refined with occupancies of 0.435 (13) and 0.565 (13).

摘要

在标题化合物C₂₀H₁₃FN₂O的分子中,氟苯环相对于稠合苯环的二面角为72.76 (3)°。在晶体结构中,分子间的N-H⋯O、C-H⋯O和C-H⋯F相互作用将分子连接成链。喹啉环和苯环之间的π-π接触[质心-质心距离 = 3.918 (3) Å]可能进一步稳定结构。还存在一个弱的C-H⋯π相互作用。喹啉环系统的O原子和两个CH₂基团在两个位置上无序。O原子的占有率精修为0.489 (17)和0.511 (17),而C和H原子的占有率精修为0.435 (13)和0.565 (13)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c794/2969758/6551b6249d21/e-65-o1354-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c794/2969758/6f9f0682f790/e-65-o1354-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c794/2969758/6551b6249d21/e-65-o1354-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c794/2969758/6f9f0682f790/e-65-o1354-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c794/2969758/6551b6249d21/e-65-o1354-fig2.jpg

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