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()-2-{[(2-碘苯基)亚氨基]甲基}-6-甲基苯酚的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of ()-2-{[(2-iodo-phen-yl)imino]-meth-yl}-6-methyl-phenol.

作者信息

Kansiz Sevgi, Agar Tuggan, Dege Necmi, Dogan Onur Erman, Ahmed Ruby, Saif Eiad

机构信息

Samsun University, Faculty of Engineering, Department of Fundamental Sciences, 55420, Samsun, Turkey.

Yeditepe University, Department of Chemical Engineering, 34755, İstanbul, Turkey.

出版信息

Acta Crystallogr E Crystallogr Commun. 2020 Sep 4;76(Pt 10):1595-1598. doi: 10.1107/S2056989020011974. eCollection 2020 Oct 1.

Abstract

The title compound, CHINO, was synthesized by condensation of 2-hy-droxy-3-methyl-benzaldehyde and 2-iodo-aniline, and crystallizes in the ortho-rhom-bic space group 222. The 2-iodo-phenyl and benzene rings are twisted with respect to each other, making a dihedral angle of 31.38 (2)°. The mol-ecular structure is stabilized by an O-H⋯N hydrogen bond, forming an (6) ring motif. In the crystal, mol-ecules are linked by C-H⋯π inter-actions, resulting in the formation of sheets along the -axis direction. Within the sheets, very weak π-π stacking inter-actions lead to additional stabilization. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal structure is dominated by H⋯H (37.1%) and C⋯H (30.1%) contacts. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. The crystal studied was refined as a two-component inversion twin.

摘要

标题化合物CHINO是通过2-羟基-3-甲基苯甲醛与2-碘苯胺缩合合成的,结晶于正交晶系空间群222中。2-碘苯基和苯环相互扭曲,二面角为31.38 (2)°。分子结构通过O-H⋯N氢键得以稳定,形成一个(6)环 motif。在晶体中,分子通过C-H⋯π相互作用相连,沿轴方向形成片层。在片层内,非常弱的π-π堆积相互作用导致额外的稳定性。Hirshfeld表面分析和指纹图谱表明,晶体结构以H⋯H (37.1%)和C⋯H (30.1%)接触为主。氢键和范德华相互作用是晶体堆积中的主要相互作用。所研究的晶体被精修为双组分倒易孪晶。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fe28/7534256/2e7870a0ff3e/e-76-01595-fig1.jpg

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