Comparing Structural Polymorphism and Dissimilarity

Structure comparisons [11 (link)] and the calculation of the dissimilarity index [7 (link)] were carried out in the previously described manner. All comparisons involving exclusively polymorphs of either Stz or Spn were based on geometrical parameters derived from the complete sets of non-H atomic positions. For comparisons between Stz and Spn, the atomic positions of the thiazole (Stz) or pyridine (Spn) ring were not used except for the carbon atom bonded to the sulfonamido N atom. Further details are given in section 4 of the Additional file 1.

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Hursthouse M.B., Hughes D.S., Gelbrich T, & Threlfall T.L. (2015). Describing hydrogen-bonded structures; topology graphs, nodal symbols and connectivity tables, exemplified by five polymorphs of each of sulfathiazole and sulfapyridine. Chemistry Central Journal, 9, 1.

Publication 2015

Carbon Polymorphs Pyridine Thiazole

Corresponding Organization : University of Southampton

Other organizations : Universität Innsbruck

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Variable analysis

independent variables

Structure comparisons [11 (link)]
The calculation of the dissimilarity index [7 (link)]

dependent variables

Geometrical parameters derived from the complete sets of non-H atomic positions
Atomic positions of the thiazole (Stz) or pyridine (Spn) ring

control variables

All comparisons involving exclusively polymorphs of either Stz or Spn were based on geometrical parameters derived from the complete sets of non-H atomic positions.
For comparisons between Stz and Spn, the atomic positions of the thiazole (Stz) or pyridine (Spn) ring were not used except for the carbon atom bonded to the sulfonamido N atom.

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