Structural, Hirshfeld and DFT studies of conjugated D -π-A carbazole chalcone crystal

Acta Crystallographica. Section E, Crystallographic Communications
Muhamad Fikri ZainiSuhana Arshad

Abstract

A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-di-hydro-8aH-carbazol-9-yl)phen-yl]-1-(4-nitro-phen-yl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen-Schmidt condensation reaction. CPNC crystallizes in the monoclinic non-centrosymmetric space group Cc and adopts an s-cis conformation with respect to the ethyl-enic double bonds (C=O and C=C). The crystal packing features C-H⋯O and C-H⋯π inter-actions whose percentage contribution was qu-anti-fied by Hirshfeld surface analysis. Quantum chemistry calculations including geometrical optimization and mol-ecular electrostatic potential (MEP) were analysed by density functional theory (DFT) with a B3LYP/6-311 G++(d,p) basis set.

References

Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Aug 2, 2008·Zeitschrift Für Naturforschung. C, a Journal of Biosciences·Yongming CuiLongjiang Yu
May 31, 2013·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Simon ParsonsTrixie Wagner
Nov 26, 2014·Journal of Molecular Modeling·Ricardo R TernaviskHamilton B Napolitano
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
May 11, 2017·Chemical Reviews·Chunlin ZhuangZhenyuan Miao
Nov 18, 2018·Acta Crystallographica. Section E, Crystallographic Communications·Muhamad Fikri ZainiSuhana Arshad
May 22, 2019·Acta Crystallographica. Section E, Crystallographic Communications·Muhamad Fikri ZainiSuhana Arshad
Feb 13, 2020·Journal of Applied Crystallography·Clare F MacraePeter A Wood

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Methods Mentioned

BETA
X-ray

Software Mentioned

Gaussian09W
Crystal Explorer3
ISADOW

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