（）-3-甲基-4-（噻吩-2-基亚甲基）异恶唑-5（4）-酮的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of ()-3-methyl-4-(thio-phen-2-yl-methyl-idene)isoxazol-5(4)-one.
作者信息
Laroum Rima, Benouatas Assia, Hamdouni Noudjoud, Zemamouche Wissame, Boudjada Ali, Debache Abdelmadjid
机构信息
Laboratoire de Synthèse de Molécules d'Intérêts Biologiques, Département de Chimie, Université Mentouri Constantine, 25000, Algeria.
Laboratoire de Cristallographie, Département de Physique, Université Mentouri Constantine, 25000, Algeria.
出版信息
Acta Crystallogr E Crystallogr Commun. 2021 Mar 12;77(Pt 4):378-382. doi: 10.1107/S2056989021002632. eCollection 2021 Apr 1.
The title compound, CHNOS crystallizes with two independent mol-ecules ( and ) in the asymmetric unit with = 8. Both mol-ecules are almost planar with a dihedral angle between the isoxazole and thio-phen rings of 3.67 (2)° in mol-ecule and 10.00 (1) ° in mol-ecule . The packing of mol-ecules and is of an type along the -axis direction, the configuration about the C=C bond is . In the crystal, the presence of C-H⋯O, C-H⋯ N and π-π inter-actions [centroid-centroid distances of 3.701 (2) and 3.766 (2) Å] link the mol-ecules into a three-dimensional architecture. An analysis of Hirshfeld surfaces shows the importance of C-H⋯O and C-H⋯N hydrogen bonds in the packing mechanism of the crystalline structure.
标题化合物CHNOS在不对称单元中与两个独立分子（ 和 ）结晶， = 8。两个分子几乎都是平面的，分子 中异恶唑环和噻吩环之间的二面角为3.67 (2)°，分子 中为10.00 (1)°。分子 和 沿 轴方向的堆积为 型，C=C键的构型为 。在晶体中，C-H⋯O、C-H⋯N和π-π相互作用[质心-质心距离为3.701 (2) 和3.766 (2) Å]将分子连接成三维结构。对Hirshfeld表面的分析表明，C-H⋯O和C-H⋯N氢键在晶体结构的堆积机制中很重要。
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