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3-(苯并噻唑-2-基)-3-(丙-2-炔基)己-5-炔-2-酮

3-(Benzothia-zol-2-yl)-3-(prop-2-yn-yl)hex-5-yn-2-one.

作者信息

Baryala Yamna, Zerzouf Abdelfettah, Salem Moussa, Essassi El Mokhtar, El Ammari Lahcen

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Mar 17;66(Pt 4):o857. doi: 10.1107/S1600536810009293.

Abstract

The title compound, C(16)H(13)NOS, was prepared by alkyl-ation of 1-(benzothia-zol-2-yl)propan-2-one with propargyl bromide. The asymmetric unit contains two mol-ecules that are crystallographically independent but linked to each other by non-classical C-H⋯O hydrogen bonds, building up a dimeric substructure. The benzothia-zole rings are essentially planar with maximum deviations of 0.005 (1) and 0.007 (2) Å for the N atoms. Although the two mol-ecules have similar bond distances and angles, they slightly differ in the orientation of the benzothia-zole ring with respect to the two propargyl groups and the acetonyl unit . In the crystal, inter-molecular C-H⋯O inter-actions link the dimeric subunits into a two-dimensional array in the bc plane.

摘要

标题化合物C(16)H(13)NOS是通过1-(苯并噻唑-2-基)丙-2-酮与炔丙基溴进行烷基化反应制备的。不对称单元包含两个晶体学独立的分子,但通过非经典的C-H⋯O氢键相互连接,形成一个二聚体亚结构。苯并噻唑环基本呈平面状,N原子的最大偏差分别为0.005 (1) Å和0.007 (2) Å。尽管这两个分子具有相似的键长和键角,但它们苯并噻唑环相对于两个炔丙基和丙酮基单元的取向略有不同。在晶体中,分子间的C-H⋯O相互作用将二聚体亚单元连接成bc平面内的二维阵列。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a4b4/2983859/af92947492e8/e-66-0o857-fig1.jpg

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