2,4,6-triisopropylbenzenesulfonamide: Monte Carlo structure solution from X-ray powder diffraction data for a molecular system containing four independent asymmetric rotors

M Tremayne, E J MacLean, C C Tang, C Glidewell

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20 Citations (Scopus)

Abstract

The crystal structure of 2,4,6-triisopropylbenzenesulfonamide, C15H25NO2S, has been solved from X-ray powder diffraction data collected at 120 (1) K using synchrotron radiation and refined by Rietveld methods. The structure was solved by the application of a Monte Carlo method in which trial structures were generated by random movement of the molecule in the unit cell and assessed using a full-profile-fitting technique. Intramolecular flexibility was introduced into the structure solution in the form of four independent asymmetric rotors, allowing the isopropyl and sulfonamide groups to rotate freely within the molecule. The structure is monoclinic P2(1)/c, a = 16.9600 (6), b = 8.1382 (2), c = 11.7810 (2) Angstrom, beta = 104.777 (2)degrees with Z = 4. The molecules are linked by N-H ... O hydrogen bonds, with N ... O distances of 2.77 (1) and 2.92 (1) Angstrom, into two-dimensional sheets built from R-2(2)(8) and R-6(6)(20) rings.

Original languageEnglish
Pages (from-to)1068-1074
Number of pages7
JournalActa Crystallographica. Section B, Structural Science
Volume55
Publication statusPublished - 1 Dec 1999

Keywords

  • CRYSTAL-STRUCTURE DETERMINATION
  • CHALCOGEN-CHALCOGEN BONDS
  • GRAPH-SET ANALYSIS
  • GENETIC ALGORITHM
  • ORGANIC-COMPOUNDS
  • PATTERNS
  • DERIVATIVES
  • DISILENES
  • IODINE

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