Structures of three substituted arenesulfonamides from X-ray powder diffraction data using the differential evolution technique

M Tremayne, CC Seaton, Christopher Glidewell

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26 Citations (Scopus)

Abstract

The structures of three substituted arenesulfonamides have been solved from laboratory X-ray powder diffraction data, using a new direct-space structure solution method based on a differential evolution algorithm, and refined by the Rietveld method. In 2-toluenesulfonamide, C7H9NO2S (I) (tetragonal I4(1)/a, Z = 16), the molecules are linked by N-H...O=S hydrogen bonds into a three-dimensional framework. In 3-nitrobenzenesulfonamide, C6H6N2O4S (II) (monoclinic P2(1), Z = 2), N-H...O=S hydrogen bonds produce molecular ladders, which are linked into sheets by C-H...O=S hydrogen bonds: the nitro group does not participate in the hydrogen bonding. Molecules of 4-nitrobenzenesulfonamide, C6H6N2O4S (III) (monoclinic P2(1)/n, Z = 4), are linked into sheets by four types of hydrogen bond, N-H...O=S, N-H...O(nitro), C-H...O=S and C-H...O(nitro), and the sheets are weakly linked by aromatic pi...pi stacking interactions.

Original languageEnglish
Pages (from-to)823-834
Number of pages12
JournalActa Crystallographica. Section B, Structural Science
VolumeB58
DOIs
Publication statusPublished - Oct 2002

Keywords

  • CRYSTAL-STRUCTURE DETERMINATION
  • C-METHYLATED NITROANILINES
  • GENETIC ALGORITHM
  • PATTERNS
  • SOLIDS

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