The extensive solid-form landscape of sulfathiazole: geometrical similarity and interaction energies

Abstract

A set of 96 crystal structures containing sulfathiazole (SLFZ) is presented, comprising 52 new crystal structures and 39 structures retrieved from the Cambridge Structural Database. The set comprises five polymorphs,...

The extensive solid-form landscape of sulfathiazole: hydrogen-bond topology and node shape

“…Since the set comprises 101 structures, the listed count directly approximates a percentage value. Structures identified as isostructural in the previous geometrical study 42 group 1 display comparable connectivity patterns, as would be expected, but the tables are not fully identical. The discrepancy arises within the R 2 2 (8) dimer (Fig.…”

“…Similarly, new identification in this paper of the distorted 3-D isostructurality of 60 and 61 highlights the limitations of the purely geometrical approach that was previously applied. 42 In general, our approach to the analysis of the large SLFZ set in this and the preceding paper has been to apply multiple implementations of multiple methods. The topological and geometrical methods are clearly complementary, and the approach is generally applicable to other studies of large structure sets.…”

“…The suffix "p" is applied to indicate the five polymorphs, 1p-5p. Three new SLFZ co-crystals have been added to the Cambridge Structural Database since the last paper, 42 which are taken into the set, and we also add a further two experimental structures (one co-crystal, one hydrated salt; see ESI †). The structures added to the set are labelled 92-95 (co-crystals) and 96 (salt), bringing the total number of structures to 101.…”

“…15 Dendrogram of the CShM value for 4-coordinate nodes. Almost all nodes are part of the sql net (except 1p, 1, 23, 43, 60, 61).Structures identified as 3-D isostructural in the previous paper42 are highlighted by boxes. 3p, 4p and 5p (dashed box) are identified as polytypes.…”

“…40,41 In a previous paper, we reported a set of 96 crystal structures containing sulfathiazole (SLFZ; Scheme 1), which provides an unusually large sampling of the solid-form landscape of any (pharmaceutical) molecule. 42 The set comprised five polymorphs, 59 co-crystals (containing neutral SLFZ and co-former molecules) and 29 salts (containing charged SLFZ and partner anions/cations), plus three other structures falling outside of this straightforward classification. 42 The structures were compared by geometrical methods using the programs CrystalCMP , 43,44 COMPACK 45 (within Mercury 46 ) and XPac .…”