2-羟基-3-(2-甲基-丙-1-烯-1-基)萘-1,4-二酮的晶体结构与构象分析
Crystal structure and conformational analysis of 2-hy-droxy-3-(2-methyl-prop-1-en-1-yl)naphthalene-1,4-dione.
作者信息
Alcantara Emiliano Sannyele, Welma Duarte Silva Sheyla, Alves Pereira Mariano, R Dos Santos Malta Valeria, Luciano Balliano Tatiane
机构信息
Institute of Chemistry and Biotechnology - IQB, Federal University of Alagoas - UFAL, Maceio-Alagoas, Brazil.
出版信息
Acta Crystallogr E Crystallogr Commun. 2016 Jan 16;72(Pt 2):188-90. doi: 10.1107/S2056989015024755. eCollection 2016 Feb 1.
In the structure of the title compound, C14H12O3, the substituent side chain, in which the H atoms of both methyl groups are disordered over six equivalent sites, lies outside of the plane of the naphthalene-dione ring. The ring-to-chain C-C-C-C torsion angles are 50.7 (3), -176.6 (2) and 4.9 (4)°. An intra-molecular meth-yl-hy-droxy C-H⋯O hydrogen bond is present. In the crystal, mol-ecules are primarily connected by inter-molecular O-H⋯O hydrogen bonds, forming a centrosymmetric cyclic dimer motif [graph set R 2 (2)(10)]. Also present is a weak inter-molecular C-H⋯O hydrogen bond linking the dimers and a weak π-π ring inter-action [ring centroid separation = 3.7862 (13) Å], giving layers parallel to (10-3).
在标题化合物C₁₄H₁₂O₃的结构中，取代基侧链（两个甲基的氢原子在六个等效位置上无序分布）位于萘二酮环平面之外。环与链之间的C-C-C-C扭转角分别为50.7 (3)°、-176.6 (2)°和4.9 (4)°。存在分子内甲基 - 羟基C-H⋯O氢键。在晶体中，分子主要通过分子间O-H⋯O氢键相连，形成中心对称的环状二聚体基序[图集合R 2 (2)(10)]。还存在一个连接二聚体的弱分子间C-H⋯O氢键以及一个弱的π-π环相互作用[环质心间距 = 3.7862 (13) Å]，形成平行于(10-3)的层。
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