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1-丁基-1-氯-3-甲基-3-2,1λ-苯并碲杂环戊二烯:晶体结构与 Hirshfeld 分析

1-Butyl-1-chloro-3-methyl-3-2,1λ-benzoxa-tellurole: crystal structure and Hirshfeld analysis.

作者信息

Zukerman-Schpector Julio, Cunha Rodrigo, Omori Álvaro T, Sousa Madureira Lucas, Tiekink Edward R T

机构信息

Departmento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil.

Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Av. Dos Estados 5001, Bairro Bangu, CEP 09210-580 Santo André, SP, Brazil.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Mar 24;73(Pt 4):564-568. doi: 10.1107/S2056989017003887. eCollection 2017 Apr 1.

Abstract

Two independent mol-ecules comprise the asymmetric unit in the title benzoxatellurole compound, CHClOTe. The mol-ecules, with the same chirality at the methine C atom, are connected into a loosely associated dimer by Te⋯O inter-actions, leading to a {⋯Te-O} core. The resultant CClO donor set approximates a square pyramid with the lone pair of electrons projected to occupy a position to the -butyl substituent. Inter-estingly, the Te atoms exhibit opposite chirality. The major difference between the independent mol-ecules relates to the conformation of the five-membered chelate rings, which is an envelope with the O atom being the flap, in one mol-ecule and is twisted about the O-C(methine) bond in the other. No directional inter-molecular inter-actions are noted in the mol-ecular packing beyond the aforementioned Te⋯O secondary bonding. The analysis of the Hirshfeld surface reveals the dominance of H⋯H contacts, . contributing about 70% to the overall surface, and clearly differentiates the immediate crystalline environments of the two independent mol-ecules in terms of both H⋯H and H⋯Cl/Cl⋯H contacts.

摘要

在标题所示的苯并氧碲杂环戊二烯化合物CHClOTe中,不对称单元由两个独立的分子组成。这些分子在次甲基C原子处具有相同的手性,通过Te⋯O相互作用连接成一个松散结合的二聚体,形成一个{⋯Te - O}核心。所得的CClO供体集近似于一个方锥,孤对电子投影到占据与叔丁基取代基相对的位置。有趣的是,Te原子表现出相反的手性。独立分子之间的主要差异与五元螯合环的构象有关,在一个分子中,五元螯合环呈信封式,O原子为折边,而在另一个分子中,五元螯合环围绕O - C(次甲基)键扭转。在分子堆积中,除了上述Te⋯O二级键外,未观察到方向性的分子间相互作用。对Hirshfeld表面的分析表明,H⋯H接触占主导,对整个表面的贡献约为70%,并且在H⋯H和H⋯Cl/Cl⋯H接触方面清楚地区分了两个独立分子的直接晶体环境。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/39d3/5382623/5fdc382ab5ae/e-73-00564-fig1.jpg

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