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()-2-(4-溴苯基)-1-[2,2-二溴-1-(3-硝基苯基)乙烯基]重氮苯新多晶型物的晶体结构和 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of a new polymorph of ()-2-(4-bromo-phen-yl)-1-[2,2-di-bromo-1-(3-nitro-phen-yl)ethen-yl]diazene.

作者信息

Atioğlu Zeliha, Akkurt Mehmet, Shikhaliyev Namiq Q, Mammadova Naila A, Babayeva Gülnara V, Khrustalev Victor N, Bhattarai Ajaya

机构信息

Department of Aircraft Electrics and Electronics, School of Applied Sciences, Cappadocia University, Mustafapaşa, 50420 Ürgüp, Nevşehir, Turkey.

Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 Jul 14;78(Pt 8):804-808. doi: 10.1107/S2056989022007113. eCollection 2022 Aug 1.

Abstract

A new polymorph of the title compound, CHBrNO, (form-2) was obtained in the same manner as the previously reported form-1 [Akkurt (2022 ▸). E, 732-736]. The structure of the new polymorph is stabilized by a C-H⋯O hydrogen bond that links mol-ecules into chains. These chains are linked by face-to-face π-π stacking inter-actions, resulting in a layered structure. Short inter-mol-ecular Br⋯O contacts and van der Waals inter-actions between the layers aid in the cohesion of the crystal packing. In the previously reported form-1, C-H⋯Br inter-actions connect mol-ecules into zigzag chains, which are linked by C-Br⋯π inter-actions into layers, whereas the van der Waals inter-actions between the layers stabilize the crystal packing of form-2. Hirshfeld mol-ecular surface analysis was used to compare the inter-molecular inter-actions of the polymorphs.

摘要

以与先前报道的晶型1相同的方式获得了标题化合物CHBrNO的一种新的多晶型物(晶型2)[阿克库尔特(2022年▸)。E,732 - 736]。新多晶型物的结构通过C-H⋯O氢键得以稳定,该氢键将分子连接成链。这些链通过面对面的π-π堆积相互作用相连,形成层状结构。层间短的分子间Br⋯O接触和范德华相互作用有助于晶体堆积的凝聚。在先前报道的晶型1中,C-H⋯Br相互作用将分子连接成锯齿链,这些链通过C-Br⋯π相互作用连接成层,而层间的范德华相互作用稳定了晶型2的晶体堆积。使用 Hirshfeld 分子表面分析来比较多晶型物的分子间相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ed/9361372/6631859f0d0c/e-78-00804-fig1.jpg

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