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2,4,6,11-四-(4-氟苯基)-9-氧杂-1,5-二氮杂三环-[5.3.1.0]十一烷的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetra-kis-(4-fluoro-phen-yl)-9-oxa-1,5-di-aza-tri-cyclo-[5.3.1.0]undeca-ne.

作者信息

Vengatesh G, Sundaravadivelu M, Swinton Darious Robert

机构信息

Department of Chemistry, The Gandhigram Rural Institute - Deemed to be University, Gandhigram 624302, Tamilnadu, India.

School of Chemistry, Bharathidasan University, Tiruchirappalli 620 024, Tamilnadu, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Nov 22;74(Pt 12):1867-1871. doi: 10.1107/S2056989018016122. eCollection 2018 Dec 1.

Abstract

The title compound, CHFNO, crystallizes in the monoclinic space group 2/ with four mol-ecules in the unit cell. The compound was prepared by the NaBH reduction of 4,8,9,10-tetra-kis-(4-fluoro-phen-yl)-1,3-di-aza-adamantan-6-one in chloro-form and ethanol as solvent. The piperidine rings exhibit chair and boat conformations, and all four fluoro-phenyl groups are oriented in the equatorial direction. The crystal structure features C-H⋯F hydrogen bonds, C-H⋯π, N-H⋯π and π-π inter-actions. Hirshfeld surface and two-dimensional fingerprint analysis show that van der Waals inter-actions constitute a major contribution to the inter-molecular inter-actions, with H⋯H contacts accounting for 37.9% of the surface.

摘要

标题化合物CHFNO以单斜晶系空间群P21/c结晶,晶胞中有四个分子。该化合物是通过在氯仿和乙醇作为溶剂的条件下,用硼氢化钠还原4,8,9,10-四(4-氟苯基)-1,3-二氮杂金刚烷-6-酮制备的。哌啶环呈现椅式和船式构象,所有四个氟苯基都沿赤道方向排列。晶体结构具有C-H⋯F氢键、C-H⋯π、N-H⋯π和π-π相互作用。 Hirshfeld表面和二维指纹分析表明,范德华相互作用对分子间相互作用起主要作用,H⋯H接触占表面的37.9%。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0ff4/6281130/870123ad420a/e-74-01867-fig1.jpg

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