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4,4'-二甲氧基-2,2'-{[(3aRS,7aRS)-2,3,3a,4,5,6,7,7a-八氢-1H-1,3-苯并咪唑-1,3-二基]双(亚甲基)}二酚

4,4'-Dimeth-oxy-2,2'-{[(3aRS,7aRS)-2,3,3a,4,5,6,7,7a-octa-hydro-1H-1,3-benzimidazole-1,3-diyl]bis(methyl-ene)}diphenol.

作者信息

Rivera Augusto, Quiroga Diego, Ríos-Motta Jaime, Fejfarová Karla, Dušek Michal

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Sep 1;67(Pt 9):o2298-9. doi: 10.1107/S1600536811031436. Epub 2011 Aug 11.

Abstract

The title compound, C(23)H(30)N(2)O(4), is a Mannich base useful for studying the effect of an electron-donating phenol substituent on intra-molecular hydrogen bonding. In the mol-ecular structure, the cyclo-hexane ring adopts a chair conformation and the five-membered ring has a twisted envelope conformation. Each meth-oxy group is oriented in the same plane of the respective aromatic ring, showing torsion angles below 11.8 (3)° and bond angles between the meth-oxy group and the aromatic ring of 116.6 (2) and 116.6 (1)°. The structure shows inter-actions between two the N atoms of the heterocyclic ring and the hy-droxy groups by intra-molecular O-H⋯N hydrogen-bonding inter-actions. In the crystal, C-H⋯O inter-actions are observed. The crystal studied was a racemic mixture of RR and SS enanti-omers.

摘要

标题化合物C(23)H(30)N(2)O(4)是一种曼尼希碱,可用于研究供电子酚取代基对分子内氢键的影响。在分子结构中,环己烷环呈椅式构象,五元环具有扭曲的信封式构象。每个甲氧基都位于各自芳环的同一平面内,扭转角低于11.8 (3)°,甲氧基与芳环之间的键角为116.6 (2)°和116.6 (1)°。该结构通过分子内O-H⋯N氢键相互作用显示出杂环的两个N原子与羟基之间的相互作用。在晶体中,观察到C-H⋯O相互作用。所研究的晶体是RR和SS对映体的外消旋混合物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd64/3200725/45ebf57a3808/e-67-o2298-fig1.jpg

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