Hirshfeld surface analysis of two bendroflumethiazide solvates

Acta Crystallogr C. 2007 Nov;63(Pt 11):o659-63. doi: 10.1107/S0108270107044812. Epub 2007 Oct 24.

Abstract

Bendroflumethiazide, or 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, is reported to crystallize as 1:1 solvates with acetone, C(15)H(14)F(3)N(3)O(4)S(2).C(3)H(6)O, and N,N-dimethylformamide, C(15)H(14)F(3)N(3)O(4)S(2).C(3)H(7)NO. A detailed investigation of the crystal packing and intermolecular interactions is presented by means of Hirshfeld surface analysis. This analysis confirms the atomic positions of methyl H atoms of the solvent molecules that were inferred from the X-ray data and provides a useful tool for structure validation.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acetone / chemistry
  • Antihypertensive Agents / chemistry*
  • Bendroflumethiazide / chemistry*
  • Crystallography, X-Ray
  • Diuretics / chemistry*
  • Hydrogen / analysis
  • Molecular Conformation
  • Molecular Structure
  • Solutions

Substances

  • Antihypertensive Agents
  • Diuretics
  • Solutions
  • Acetone
  • Bendroflumethiazide
  • Hydrogen