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C-I⋯N短接触作为构建3,3'-(乙烷-1,2-二基)双-(6-碘-3,4-二氢-2H-1,3-苯并恶嗪)晶体结构中晶体堆积的工具。

C-I⋯N short contacts as tools for the construction of the crystal packing in the crystal structure of 3,3'-(ethane-1,2-di-yl)bis-(6-iodo-3,4-di-hydro-2-1,3-benzoxazine).

作者信息

Rivera Augusto, Rojas Jicli José, Ríos-Motta Jaime, Bolte Michael

机构信息

Universidad Nacional de Colombia, Sede Bogotá, Facultad de Ciencias, Departamento de Química, Cra 30 No. 45-03, Bogotá, Código Postal 111321, Colombia.

Institut für Anorganische Chemie, J. W. Goethe-Universität Frankfurt, Max-von Laue-Strasse 7, 60438 Frankfurt/Main, Germany.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Apr 7;73(Pt 5):664-666. doi: 10.1107/S2056989017005047. eCollection 2017 May 1.

DOI:10.1107/S2056989017005047
PMID:28529771
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5418779/
Abstract

The asymmetric unit of the title compound, CHINO, consists of one half-mol-ecule, completed by the application of inversion symmetry. The mol-ecule adopts the typical structure for this class of bis-benxozazines, characterized by an orientation of the two benzoxazine rings around the central C-C bond. The oxazinic ring adopts a half-chair conformation. In the crystal, mol-ecules are linked by C-I⋯N short contacts [I⋯N = 3.378 (2) Å], generating layers lying parallel to the plane.

摘要

标题化合物CHINO的不对称单元由半个分子组成，通过倒转对称性形成完整分子。该分子采用这类双苯并恶嗪的典型结构，其特征是两个苯并恶嗪环围绕中心C-C键的取向。恶嗪环呈半椅构象。在晶体中，分子通过C-I⋯N短接触相互连接[I⋯N = 3.378 (2) Å]，形成平行于 平面的层。 （原文中“parallel to the plane”中间缺少具体平面信息）

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