title: Hirshfeld surface analysis of two bendroflumethiazide solvates.
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.
authors.affiliation: ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, England. f.p.a.fabbiani@rl.ac.uk
authors.forename: Francesca P A
authors.initials: FP
authors.lastname: Fabbiani
authors.forename: Charlotte K
authors.initials: CK
authors.lastname: Leech
authors.forename: Kenneth
authors.initials: K
authors.lastname: Shankland
authors.forename: Andrea
authors.initials: A
authors.lastname: Johnston
authors.forename: Philippe
authors.initials: P
authors.lastname: Fernandes
authors.forename: Alastair J
authors.initials: AJ
authors.lastname: Florence
authors.forename: Norman
authors.initials: N
authors.lastname: Shankland
mesh_terms: D000096:Acetone / Q000737:chemistry; D000959:Antihypertensive Agents / Q000737:chemistry*; D001539:Bendroflumethiazide / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004232:Diuretics / Q000737:chemistry*; D006859:Hydrogen / Q000032:analysis; D008968:Molecular Conformation; D015394:Molecular Structure; D012996:Solutions
chemical_list: D000959:Antihypertensive Agents; D004232:Diuretics; D012996:Solutions; D000096:Acetone; D001539:Bendroflumethiazide; D006859:Hydrogen