Crystal structures, DFT calculations and Hirshfeld surface analysis of two (E)-3-(aryl)-1-(naphthalen-1-yl)prop-2-en-1-one chalcone derivatives, potential Mycobacterium tuberculosis Enoyl ACP reductase (InhA) inhibitors and optical materials: conformational differences within the prop-2-en-1-one unit

Magaly Girão Albuquerque,Raoni Schroeder B. Gonçalves,Camilo Henrique da Silva Lima,Fernanda Lima de Azevedo Maia,Sérgio de Paula Machado,Laudicéa do Nascimento Oliveira,Talis Uelisson da Silva, James L. Wardell,Solange M.S.V. Wardell

Journal of Molecular Structure（2021）

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Abstract

•X-ray determinations of the crystal structures of two (E)-3-(aryl)-1-(naphthalen-1-yl)prop-2-en-1-ones•DFT calculations on two (E)-3-(aryl)-1-(naphthalen-1-yl)prop-2-en-1-ones•Hirshfeld surface analysis of two (E)-3-(aryl)-1-(naphthalen-1-yl)prop-2-en-1-oness•Comparisons of gas phase and crystalline state structures

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Key words

Mycobacterium tuberculosis Enoyl ACP reductase (InhA) inhibitors,X-ray crystallography,B3LYP/DGTZVP level calculations,chalcones,Hirshfeld surface analysis

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