(2-苄基氧基嘧啶-5-基)硼酸的晶体结构。

IF 0.9
Krzysztof Durka, Tomasz Kliś, Janusz Serwatowski
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引用次数: 2

摘要

标题化合物C11H11BN2O3中的硼酸基团为正反构象,与芳香环几乎共面,呈3.8(2)°的二面体。在晶体中,相邻分子通过O- h⋯O相互作用对连接,形成具有r2(2)(8)基序的中心对称二聚体,最近被证明在能量上非常有利(Durka et al., 2012▶,2014▶)。反构象中的羟基与邻近分子中的N原子发生横向氢键相互作用,导致沿分子链形成[001]。O⋯B [3.136 (2) Å]和C(π)⋯B [3.393 (2) Å]堆叠相互作用依次将中心对称二聚体的平行链连接成平行于(010)的层。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Crystal structure of (2-benzyl-oxy-pyrimidin-5-yl)boronic acid.

Crystal structure of (2-benzyl-oxy-pyrimidin-5-yl)boronic acid.

Crystal structure of (2-benzyl-oxy-pyrimidin-5-yl)boronic acid.

Crystal structure of (2-benzyl-oxy-pyrimidin-5-yl)boronic acid.

The boronic acid group in the title compound, C11H11BN2O3, adopts a syn-anti conformation and is almost coplanar with the aromatic rings , making a dihedralangle of 3.8 (2)°. In the crystal, adjacent mol-ecules are linked via pairs of O-H⋯O inter-actions, forming centrosymmetric dimers with an R 2 (2)(8) motif, which have recently been shown to be energetically very favorable (Durka et al., 2012 ▶, 2014 ▶). The hy-droxy groups in an anti conformation are engaged in lateral hydrogen-bonding inter-actions with N atoms from neighbouring mol-ecules, leading to the formation of chains along [001]. O⋯B [3.136 (2) Å] and C(π)⋯B [3.393 (2) Å] stacking inter-actions in turn link parallel chains of centrosymmetric dimers into layers parallel to (010).

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来源期刊
自引率
33.30%
发文量
0
审稿时长
1.3 months
期刊介绍: Acta Crystallographica Section E: Structure Reports Online is the IUCr highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. In 2009, the journal published over 4000 structures. The average publication time is less than one month.
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