Crystal structure, Hirshfeld surface analysis, and molecular docking studies of 3,3′-((4-(trifluoromethyl)phenyl) methylene)bis(1-methyl-1H-indole)

The indole derivative, 3,3′-((4-(trifluoromethyl)phenyl)methylene)bis(1-methyl-1H-indole), has been synthesized and characterized by elemental analyses, spectral studies (FT-IR, NMR, Mass) and its crystal structure is determined by X-ray structure analysis. Crystal structure was solved by direct met...

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Published inMolecular Crystals and Liquid Crystals Vol. 714; no. 1; pp. 67 - 79
Main Authors Sharma, Varun, Begam, Sanchari, Karmakar, Indrajit, Brahmachari, Goutam, Gupta, Vivek Kumar
Format Journal Article
LanguageEnglish
Published Philadelphia Taylor & Francis 09.06.2021
Taylor & Francis Ltd
Subjects
Crystal structure
Docking
Hirshfeld surface
hydrogen bonding
Hydrogen bonds
indole
Methylene
Molecular docking
Molecular interactions
Molecular structure
NMR
Nuclear magnetic resonance
Structural analysis
Surface analysis (chemical)
Tuberculosis
Two dimensional analysis
X-ray diffraction
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Summary:The indole derivative, 3,3′-((4-(trifluoromethyl)phenyl)methylene)bis(1-methyl-1H-indole), has been synthesized and characterized by elemental analyses, spectral studies (FT-IR, NMR, Mass) and its crystal structure is determined by X-ray structure analysis. Crystal structure was solved by direct method and refined by full-matrix least squares procedure to final R value of 0.0687. The crystal structure is stabilized elaborate system of π...π, C-H...π and C-H...F hydrogen bonds to form supramolecular structures. 3D Hirshfeld surfaces and allied 2D fingerprint plots were analyzed for molecular interactions. The molecular docking studies have been performed to get insights into the inhibition property of this molecule for Mycobacterium tuberculosis.
ISSN:1542-1406
1563-5287
1527-1943
DOI:10.1080/15421406.2020.1852747