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2-羟基苯甲酸2-丙炔酯

2-Propynyl 2-hydroxy-benzoate.

作者信息

Levonis Stephan M, Kiefel Milton J, Houston Todd A, Healy Peter C

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Dec 24;66(Pt 1):o226-7. doi: 10.1107/S160053680905421X.

Abstract

The title compound, C(10)H(8)O(3), has been synthesized as part of our investigations into the generation of new anti-bacterial agents and serves as a building block for the synthesis of compound libraries. The compound crystallizes with two independent mol-ecules in the asymmetric unit. The transoid propynyl ester groups are coplanar with the 2-hydroxy-benzoate group with maximum deviations of -0.3507 (3) and 0.1591 (3) Å for the terminal carbons, with intra-molecular O-H⋯O hydrogen bonding providing rigidity to the structure and ensuring that the reactivity of the alkyne is not compromised by steric factors. The propynyl group forms inter-molecular C-H⋯O inter-actions with the phenolic O atom. Supra-molecular chains along the b axis are found for both mol-ecules with links by weak O-H⋯O inter-molecular inter-actions in the first independent mol-ecule and C-H⋯O inter-actions in the second.

摘要

标题化合物C(10)H(8)O(3)是我们研究新型抗菌剂的一部分,用作合成化合物库的结构单元。该化合物在不对称单元中结晶为两个独立分子。反式丙炔基酯基团与2-羟基苯甲酸酯基团共面,末端碳原子的最大偏差为-0.3507 (3)和0.1591 (3) Å,分子内O-H⋯O氢键为结构提供刚性,并确保炔烃的反应性不受空间因素影响。丙炔基与酚氧基原子形成分子间C-H⋯O相互作用。在第一个独立分子中通过弱O-H⋯O分子间相互作用以及在第二个分子中通过C-H⋯O相互作用发现了沿b轴的两个分子的超分子链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bb2f/2980208/aada90be198e/e-66-0o226-fig1.jpg

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