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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-[5.3.1.03.8]undeca-ne.

ABSTRACT: The title compound, C32H26F4N2O, crystallizes in the monoclinic space group P21/n with four mol-ecules in the unit cell. The compound was prepared by the NaBH4 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??, N-H?? and ?-? 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.

SUBMITTER: Vengatesh G

PROVIDER: S-EPMC6281130 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature

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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-[5.3.1.03.8]undeca-ne.

Vengatesh G G Sundaravadivelu M M Swinton Darious Robert R

Acta crystallographica. Section E, Crystallographic communications 20181122 Pt 12

The title compound, C32H26F4N2O, crystallizes in the monoclinic space group P21/n with four mol-ecules in the unit cell. The compound was prepared by the NaBH4 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 crys ...[more]

PMID: 30574390

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