Crystal structure of 4-bromo-5,7-dimeth­oxy-2,3-di­hydro-1H-inden-1-one

Sri Hari Galla , Jayalakshmi Sridhar , Joel T. Mague , Xiaodong Zhang , Kira D. White , Qiang Zhang , James P. Donahue
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Abstract

In the title mol­ecule, C11H11BrO3, the di­hydro­indene moiety is essentially planar but with a slight twist in the saturated portion of the five-membered ring. The meth­oxy groups lie close to the above plane. In the crystal, π-stacking inter­actions between six-membered rings form stacks of mol­ecules extending along the a-axis directions, which are linked by weak C—H⋯O and C—H⋯Br hydrogen bonds.

In the title mol­ecule, C11H11BrO3, the di­hydro­indene moiety is essentially planar but with a slight twist in the saturated portion of the five-membered ring. The meth­oxy groups lie close to the above plane. In the crystal, π-stacking inter­actions between six-membered rings form stacks of mol­ecules extending along the a-axis direction, which are linked by weak C—H⋯O and C—H⋯Br hydrogen bonds. A Hirshfeld surface analysis was performed showing H⋯H, O⋯H/H⋯O and Br⋯H/H⋯Br contacts make the largest contributions to inter­molecular inter­actions in the crystal.

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4-溴-5,7-二甲氧基-2,3-二氢-1H-茚-1-酮的晶体结构
在标题分子 C11H11BrO3 中,二氢茚分子基本上是平面的,但五元环的饱和部分略有扭曲。甲氧基靠近上述平面。在晶体中,六元环之间的 π 堆积相互作用形成了沿 a 轴方向延伸的分子堆,这些分子堆通过弱的 C-H...O 和 C-H...Br 氢键相连。进行的 Hirshfeld 表面分析表明,H...H、O...H/H...O 和 Br...H/H...Br 接触对晶体中的分子间相互作用贡献最大。
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来源期刊
CiteScore
1.90
自引率
0.00%
发文量
351
审稿时长
3 weeks
期刊介绍: Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.
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