Literature DB >> 17989490

Hirshfeld surface analysis of two bendroflumethiazide solvates.

Francesca P A Fabbiani1, Charlotte K Leech, Kenneth Shankland, Andrea Johnston, Philippe Fernandes, Alastair J Florence, Norman Shankland.   

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.

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Year:  2007        PMID: 17989490     DOI: 10.1107/S0108270107044812

Source DB:  PubMed          Journal:  Acta Crystallogr C        ISSN: 0108-2701            Impact factor:   1.172


  4 in total

1.  Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (RS)-trichlorme-thia-zide.

Authors:  Robert A Toro; Analio Dugarte-Dugarte; Jacco van de Streek; José Antonio Henao; José Miguel Delgado; Graciela Díaz de Delgado
Journal:  Acta Crystallogr E Crystallogr Commun       Date:  2022-01-07

2.  Chloro-thia-zide-pyridine (1/3).

Authors:  Andrea Johnston; Alastair J Florence; Alan R Kennedy
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-05-17

3.  Polythia-zide.

Authors:  Thomas Gelbrich; Mairi F Haddow; Ulrich J Griesser
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2010-06-16

4.  A non-solvated form of [(Z)-O-methyl-N-(2-methyl-phen-yl)-thio-carbamato-κS](tri-phenyl-phosphane-κP)gold(I): crystal structure and Hirshfeld surface analysis.

Authors:  Chien Ing Yeo; Sang Loon Tan; Edward R T Tiekink
Journal:  Acta Crystallogr E Crystallogr Commun       Date:  2016-09-16
  4 in total

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