Weak interactions involving organic fluorine: analysis of structural motifs in Flunazirine and Haloperidol

How molecular interactions affect crystal morphology: The case of haloperidol

“…In agreement with the above-mentioned qualitative analysis, 19 as reported in Table 2, the ring adopt a chair like conformation. 48 The structure presents two intermolecular hydrogen bonds: a strong one involving O2 as donor and N1 as acceptor-graph set chain with one acceptor, one donor and degree = 6, or C(1), 1(6)a 49 -and a weaker one 50 where C20 is the donor and O1 is the acceptor.…”

“…19 In order to determine the relative abundance of the two reference structures within the commercial haloperidol powder, the experimental powder X-ray diffractogram was recorded and then the Rietveld refinement was performed by employing, as references, the two CIF single crystal data. According to an already used procedure, 43 a powder diffraction analysis or namely an analysis of the microcrystalline structure was carried out.…”

“…All reflections have a symmetric pseudo-Voigt peak shape with a full width half maximum of 0.1 • 2θ corresponding to medium resolution laboratory data. A more detailed structural analysis as compared with the one already present in literature 19 highlights the needs for a comment about the intermolecular and intramolecular hydrogen bonds and B-stacking interactions present, as well as a mathematical quantification of the molecule conformation and the description of some characteristic structural motifs. No solvent accessible voids were highlighted.…”

“…The compounds show a good (66.9%) packing index. 45 The heteroatomic ring conformation was already 19 qualitatively studied, observing that a chair conformation was adopted by the molecule. In order to mathematically express these parameters, a ring puckering analysis-that is, Cremer and Pople (CP) analysis 46 -was performed.…”

Supramolecular synthons in fluorinated and nitrogen-rich ortho-diaminotriazoles

“…If the structural probability [38] P s (i.e., the frequency of occurrence of structures containing the It can be seen that the frequency of occurrence of structures containing the F_F contact increases with the length of the chain. This finding, which is expected on statistical grounds, cannot discriminate, on its own, if the short F_F contact is the consequence of a specific (weak) attraction between fluorine atoms [42,43] or it is simply the result of close-packing approach of parallel perfluorinated chains [44,45]. However, if we evaluate the probability of formation of the motif [38], P m , we find a small value, close to 8% and little dependent on the length of the chain, as it is also shown in Fig.…”