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Hirshfeld surface analysis of two bendroflumethiazide solvates

descriptionPublicationkeyboard_double_arrow_right Article 24 Oct 2007Publisher:International Union of Crystallography (IUCr)Journal:Acta Crystallographica Section C Crystal Structure Communications, volume 63, pages o659-o663 (issn: 0108-2701,

Authors: Norman Shankland; Kenneth Shankland; Francesca P. A. Fabbiani; Philippe Fernandes; Alastair J. Florence; Andrea Johnston; Charlotte K. Leech;

doi: 10.1107/s0108270107044812

pmid: 17989490

Hirshfeld surface analysis of two bendroflumethiazide solvates

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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.

Related Organizations

Rutherford Appleton Laboratory
United Kingdom
University of Strathclyde
United Kingdom
Science and Technology Facilities Council
United Kingdom

Keywords

Acetone, Solutions, Molecular Structure, Bendroflumethiazide, Molecular Conformation, Crystallography, X-Ray, Diuretics, Antihypertensive Agents, Hydrogen

2 Research products, page 1 of 1

CCDC 669193: Experimental Crystal Structure Determination
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CCDC 669194: Experimental Crystal Structure Determination
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