Login / Signup

Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo- N -phenyl-3,4-di-hydro-quinazoline-2-carbo-thio-amide.

Nasiba PirnazarovaUbaydullo YakubovSevara AllabergenovaAkmaljon G TojiboevKambarali K TurgunovBurkhon Zh Elmuradov
Published in: Acta crystallographica. Section E, Crystallographic communications (2022)
The asymmetric unit of the title compound, C 16 H 13 N 3 OS, comprises two mol-ecules ( A and B ) with similar conformations that differ mainly in the orientation of the phenyl group relative to the rest of the mol-ecule, as expressed by the C thio-amide -N thio-amide -C phen-yl -C phen-yl torsion angle of 49.3 (3)° for mol-ecule A and of 5.4 (3)° for mol-ecule B . In the crystal, two inter-molecular N-H⋯N hydrogen bonds lead to the formation of a dimer with R 2 2 (10) graph-set notation. A Hirshfeld surface analysis revealed that H⋯H inter-actions are the most important inter-molecular inter-actions, contributing 40.9% to the Hirshfeld surface.
Keyphrases
  • crystal structure
  • high resolution
  • escherichia coli
  • single molecule
  • machine learning
  • mass spectrometry
  • cystic fibrosis
  • solid state
  • biofilm formation
  • pseudomonas aeruginosa
  • neural network
  • data analysis