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4-(5-溴-2-羟基苯基)-2,7,7-三甲基-5-氧代-1,4,5,6,7,8-六氢喹啉-3-羧酸乙酯

Ethyl 4-(5-bromo-2-hy-droxy-phen-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

作者信息

Kurbanova Malahat M, Huseynov Elnur Z, Gurbanov Atash V, Maharramov Abel M, Kia Reza

机构信息

Department of Organic Chemistry, Baku State University, Baku, Azerbaijan.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 16;69(Pt 4):o541. doi: 10.1107/S1600536813006739. Print 2013 Apr 1.

Abstract

In the title compound, C21H24BrNO4, the dihedral angle between the heterocyclic ring and the pendant aromatic ring is 80.20 (13)°. The hexahydroquinone [i.e. the one with the C=O group] ring adopts a sofa conformation. An intra-molecular O-H⋯O hydrogen bond generates an S(6) ring motif. The ethyl group is disordered over two sets of sites with a refined site occupancy ratio of 0.633 (10):0.366 (10). In the crystal, mol-ecules are linked by N-H⋯O inter-actions, forming chains parallel to [101]. There are no significant C-H⋯π or π-π inter-actions in the crystal structure.

摘要

在标题化合物C₂₁H₂₄BrNO₄中,杂环与悬垂芳环之间的二面角为80.20 (13)°。六氢醌[即带有C=O基团的那个]环呈沙发构象。分子内的O-H⋯O氢键产生一个S(6)环 motif。乙基在两组位置上无序,精制的位点占有率为0.633 (10):0.366 (10)。在晶体中,分子通过N-H⋯O相互作用相连,形成平行于[101]的链。晶体结构中不存在显著的C-H⋯π或π-π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/551d/3629593/6612de10d71e/e-69-0o541-fig1.jpg

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