Crystal structure, Hirshfeld surface analysis and DFT studies of 1-[r -2,c -6-diphenyl-t -3-(propan-2-yl)piperidin-1-yl]ethan-1-one

Acta Crystallographica. Section E, Crystallographic Communications
P PeriyannanK Ravichandran

Abstract

In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°. In the crystal, mol-ecules are linked into chains along the b-axis direction by C-H⋯O hydrogen bonds. The DFT/B3LYP/6-311 G(d,p) method was used to determine the HOMO-LUMO energy levels. The mol-ecular electrostatic potential surfaces were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the inter-molecular inter-actions in the mol-ecule.

References

Mar 15, 2002·Drugs·Antona J WagstaffKaren L Goa
Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Jan 26, 2008·Chemical Communications : Chem Comm·Joshua J McKinnonMark A Spackman
Jan 16, 2014·Acta Crystallographica. Section E, Structure Reports Online·V MaheshwaranM N Ponnuswamy
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Aug 26, 2015·IUCrJ·Venkatesha R HathwarBo Brummerstedt Iversen
Oct 10, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Perumal VenkatesanTom Sundius
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Jul 14, 2018·Acta Crystallographica. Section E, Crystallographic Communications·U Mohamooda SumayaG Usha
Jan 11, 2020·Acta Crystallographica. Section E, Crystallographic Communications·Anthony L Spek
Feb 13, 2020·Journal of Applied Crystallography·Clare F MacraePeter A Wood

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