两种苄氟噻嗪溶剂化物的 Hirshfeld 表面分析
Hirshfeld surface analysis of two bendroflumethiazide solvates.
作者信息
Fabbiani Francesca P A, Leech Charlotte K, Shankland Kenneth, Johnston Andrea, Fernandes Philippe, Florence Alastair J, Shankland Norman
机构信息
ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, England.
出版信息
Acta Crystallogr C. 2007 Nov;63(Pt 11):o659-63. doi: 10.1107/S0108270107044812. Epub 2007 Oct 24.
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.
苄氟噻嗪，即3-苄基-6-(三氟甲基)-3,4-二氢-2H-1,2,4-苯并噻二嗪-7-磺酰胺1,1-二氧化物，据报道以与丙酮（C(15)H(14)F(3)N(3)O(4)S(2).C(3)H(6)O）和N,N-二甲基甲酰胺（C(15)H(14)F(3)N(3)O(4)S(2).C(3)H(7)NO）形成的1:1溶剂化物形式结晶。通过 Hirshfeld 表面分析对晶体堆积和分子间相互作用进行了详细研究。该分析证实了从X射线数据推断出的溶剂分子甲基H原子的原子位置，并为结构验证提供了有用的工具。
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