Crystal structure and Hirshfeld analysis of 2-[bis(1-methyl-1H-indol-3-yl)methyl]benzoic acid

Suhaila Sapari, Sheryn Wong, Mohammad Fadzlee Ngatiman, Huda Misral, Siti Aishah Hasbullah

Research output: Contribution to journalArticle

Abstract

In the title compound, C26H22N2O2, the dihedral angles between the 1-methylindole units (A and B) and the benzoic acid moiety (C) are A/B = 64.87 (7), A/C = 80.92 (8) and B/C = 75.05 (8)°. An intramolecular C - H⋯O interaction arising from the methyne group helps to establish the conformation. In the crystal, R2 2(8) carboxylic acid inversion dimers linked by pairs of O - H⋯O hydrogen bonds are observed. A Hirshfeld surface analysis shows that the greatest contributions are from H⋯H, C⋯H/H⋯C and O⋯H/H⋯O contacts (percentage values = 54.6%, 29.6% and 10.1%, respectively).

Original languageEnglish
Pages (from-to)1580-1583
Number of pages4
JournalActa Crystallographica Section E: Crystallographic Communications
Volume74
DOIs
Publication statusPublished - 1 Jan 2018

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Benzoic Acid
Benzoic acid
Surface analysis
benzoic acid
Dihedral angle
Carboxylic Acids
Carboxylic acids
carboxylic acids
Dimers
Conformations
dihedral angle
Hydrogen bonds
Crystal structure
dimers
methylidyne
inversions
hydrogen bonds
Crystals
crystal structure
crystals

Keywords

  • benzoic acid
  • Crystal structure
  • indole derivatives

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Crystal structure and Hirshfeld analysis of 2-[bis(1-methyl-1H-indol-3-yl)methyl]benzoic acid. / Sapari, Suhaila; Wong, Sheryn; Ngatiman, Mohammad Fadzlee; Misral, Huda; Hasbullah, Siti Aishah.

In: Acta Crystallographica Section E: Crystallographic Communications, Vol. 74, 01.01.2018, p. 1580-1583.

Research output: Contribution to journalArticle

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AU - Ngatiman, Mohammad Fadzlee

AU - Misral, Huda

AU - Hasbullah, Siti Aishah

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N2 - In the title compound, C26H22N2O2, the dihedral angles between the 1-methylindole units (A and B) and the benzoic acid moiety (C) are A/B = 64.87 (7), A/C = 80.92 (8) and B/C = 75.05 (8)°. An intramolecular C - H⋯O interaction arising from the methyne group helps to establish the conformation. In the crystal, R2 2(8) carboxylic acid inversion dimers linked by pairs of O - H⋯O hydrogen bonds are observed. A Hirshfeld surface analysis shows that the greatest contributions are from H⋯H, C⋯H/H⋯C and O⋯H/H⋯O contacts (percentage values = 54.6%, 29.6% and 10.1%, respectively).

AB - In the title compound, C26H22N2O2, the dihedral angles between the 1-methylindole units (A and B) and the benzoic acid moiety (C) are A/B = 64.87 (7), A/C = 80.92 (8) and B/C = 75.05 (8)°. An intramolecular C - H⋯O interaction arising from the methyne group helps to establish the conformation. In the crystal, R2 2(8) carboxylic acid inversion dimers linked by pairs of O - H⋯O hydrogen bonds are observed. A Hirshfeld surface analysis shows that the greatest contributions are from H⋯H, C⋯H/H⋯C and O⋯H/H⋯O contacts (percentage values = 54.6%, 29.6% and 10.1%, respectively).

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