Multilevel topological description of molecular packings in 1,2-benzothiazines

Abstract

A new method for description of molecular networks and packings is proposed and implemented into the program package TOPOS.

Synthesis and description of intermolecular interactions in new sulfonamide derivatives of tranexamic acid

“…The paths of assembling of molecules in 3D crystals are similar to the ones observed in 1,2-benzothiazines [28] with typical patterns such as 2C1 chains and 1M2-1 dimers correspond to largest contacts. The benzoic acid and water molecules slightly influence the packing of the sulfonamide molecules and result in 11-coordinated subnets of close-packed fcu (face-centered cubic) and hcp (hexagonal close packing) nets.…”

“…In order to conduct the multilevel topological description [28] of the crystal structure we need to select a criterion, which will serve as a weight factor. The value of molecular solid angle can be used as such a factor.…”

“…To describe the local mutual arrangement of molecules in the structures with hydrogen bonds we used the notation that was proposed for description of hydrogen-bonded molecules [28]. two H-bond donors (atoms H1 and H2) and two H-bond acceptors (atoms O1 and O2), and it is bonded to one neighbour molecules by two H-bonds (b=1) and to two other molecules by one Hbond (m=2).…”

“…The present study is also in extension to our program for the synthesis and crystallographic studies of tranexamic acid [25][26]. Topological studies are also one of the area to explain the networks formed by the hydrogen bonds and other intermolecular interactions [27,28]. With the aim to study the structures of tranexamic acid sulfonamides, we reacted it with suitable sulfonyl chlorides to get these (Scheme 1), which further were crystalized as such, after alkylation or co-crystallized along with another guest molecule.…”

Intermolecular interactions in polymorphs of the cyclic trimeric perfluoro-ortho-phenylene mercury from geometric, energetic and AIM viewpoints: DFT study and Hirshfeld surface analysis

“…Crystal packing similarity was investigated using the ''Solid Form'' module within Mercury CSD [54] as well as the molecular Voronoi polyhedra [62,63] integrated into the ToposPro package [64]. Eighty-eight co-crystals of 1 with various types of guest molecules (including polymorphs of 1) were found in the CSD [65] after removing redeterminations; the crystal structures containing disordered atoms and any ions were not taken into account.…”