（）-4-（2-甲氧基-亚苄基）-3-苯基-异恶唑-5（4）-酮的结构研究与 Hirshfeld 表面分析
Structural study and Hirshfeld surface analysis of ()-4-(2-meth-oxy-benzyl-idene)-3-phenyl-isoxazol-5(4)-one.
作者信息
Benouatas Assia, Laroum Rima, Hamdouni Noudjoud, Zemamouche Wissame, Debache Abdelmadjid, Boudjada Ali
机构信息
Laboratoire de Cristallographie, Département de Physique, Université Mentouri-Constantine, 25000 Constantine, Algeria.
Laboratoire de Synthèse de Molécules, d'Intérêts Biologiques, Département de Chimie, Université Mentouri-Constantine, 25000 Constantine, Algeria.
出版信息
Acta Crystallogr E Crystallogr Commun. 2021 Apr 27;77(Pt 5):564-568. doi: 10.1107/S2056989021004308. eCollection 2021 May 1.
The title compound, CHNO, adopts a configuration about the C=C bond. The isoxazole and meth-oxy-benzyl-idene rings are almost coplanar with a dihedral angle of 9.63 (7)° between them. In contrast, the phenyl substituent is twisted significantly out of the plane of the oxazole ring, with the two rings inclined to each other by 46.22 (4)°. The crystal structure features C-H⋯O, C-H⋯N and C-H⋯π hydrogen bonds and π-π contacts. An analysis of the Hirshfeld surfaces points to the importance of H⋯H, H⋯C/C⋯H and H⋯O/O⋯H contacts. The included surface areas of the title compound were compared to those of the isomeric structure ()-4-(4-meth-oxy-benzyl-idene)-3-phenyl-isoxazol-5(4)-one [Zhang (2015 ▸). , , 7316-7322].
标题化合物CHNO在C = C键周围呈一种构型。异恶唑环和甲氧基苄叉环几乎共面，它们之间的二面角为9.63 (7)°。相比之下，苯基取代基明显扭曲出恶唑环平面，两个环彼此倾斜46.22 (4)°。晶体结构具有C-H⋯O、C-H⋯N和C-H⋯π氢键以及π-π接触。对Hirshfeld表面的分析表明H⋯H、H⋯C/C⋯H和H⋯O/O⋯H接触的重要性。将标题化合物的包含表面积与异构体结构()-4-(4-甲氧基苄叉基)-3-苯基异恶唑-5(4)-酮的进行了比较[Zhang (2015 ▸).,, 7316 - 7322]。
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