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(Z)-1-[(2E)-3,4-二苯基-2,3-二氢-1,3-噻唑-2-亚基]-2-[1-(4-羟基苯基)亚乙基]溴化肼,含一种未知溶剂化物

(Z)-1-[(2E)-3,4-Diphenyl-2,3-di-hydro-1,3-thia-zol-2-yl-idene]-2-[1-(4-hy-droxy-phen-yl)ethyl-idene]hydrazinium bromide including an unknown solvate.

作者信息

Mague Joel T, Mohamed Shaaban K, Akkurt Mehmet, Hassan Alaa A, Albayati Mustafa R

机构信息

Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.

Chemistry and Environmental Division, Manchester Metropolitan University, Manchester M1 5GD, England ; Chemistry Department, Faculty of Science, Minia University, 61519 El-Minia, Egypt.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 May 10;70(Pt 6):o647-8. doi: 10.1107/S1600536814010125. eCollection 2014 Jun 1.

Abstract

In the title compound, C23H20N3OS(+)·Br(-), the di-hydro-thia-zole ring (r.m.s. deviation = 0.015 Å) is twisted with respect to each of the C- and N-bound phenyl rings and the hy-droxy-benzene ring, making dihedral angles of 76.0 (2), 71.2 (2) and 9.8 (2)°, respectively. In the crystal, inversion-related mol-ecules are linked by association of the bromide ions with the cations via N-H⋯Br and O-H⋯Br hydrogen-bonding inter-actions. These mol-ecules run in channels parallel to the a axis through face-to-face π-π stacking inter-actions between the hy-droxy-benzene rings [centroid-centroid distances = 3.785 (3) Å] which, in turn, are connected into layers parallel to (110) by weak C-H⋯π inter-actions. A small region of electron density well removed from the main mol-ecule and appearing disordered over a center of symmetry was removed with PLATON SQUEEZE [Spek (2009 ▶). Acta Cryst. D65, 148-15] following unsuccessful attempts to model it as plausible solvent molecule. The nature of the solvent was not known and hence, this is not taken into account when calculating M r and related data.

摘要

在标题化合物C₂₃H₂₀N₃OS⁺·Br⁻中,二氢噻唑环(均方根偏差 = 0.015 Å)相对于与碳和氮相连的苯环以及羟基苯环均发生扭曲,二面角分别为76.0 (2)°、71.2 (2)°和9.8 (2)°。在晶体中,通过溴离子与阳离子之间的N—H⋯Br和O—H⋯Br氢键相互作用,与倒反相关的分子相互连接。这些分子通过羟基苯环之间的面对面π - π堆积相互作用(质心 - 质心距离 = 3.785 (3) Å)在平行于a轴的通道中排列,这些相互作用又通过弱C—H⋯π相互作用连接成平行于(110)的层。在尝试将一个远离主分子且在对称中心上无序出现的小电子密度区域模拟为合理的溶剂分子但未成功后,使用PLATON SQUEEZE [Spek (2009 ▶). Acta Cryst. D65, 148 - 15]去除了该区域。溶剂的性质未知,因此在计算Mr及相关数据时未予以考虑。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c72e/4051081/5854700b7614/e-70-0o647-fig1.jpg

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