Combining Structural Rugosity and Crystal Packing Comparison: A Route to More Polymorphs? was written by Montis, Riccardo;Hursthouse, Michael B.;Kendrick, John;Howe, Jason;Whitby, Richard J.. And the article was included in Crystal Growth & Design in 2022.Reference of 10243-15-9 This article mentions the following:
In this study, we have combined structural comparisons and the rugosity model to investigate exptl. and predicted crystal structures from previous results of a crystal structure prediction study on a group of three rigid, planar small mols., 2-methyl-, 3-methyl-, and 2,3-dimethyl-benzo[b]thiophene 1,1-dioxide. The results of the crystal structure comparisons provided some insights into the possibility that pairs of predictions, close in energy, might be related by potential phase transitions. In particular, we observed that for some pairs of predictions, a transformation from one type of crystal packing to the other would require only small shifts between adjacent mols. This raised the question of whether only a few of these predictions can effectively be exptl. isolated. The calculations of the structural rugosity, a parameter that correlates surface rugosity with ease of crystallization, indicated smooth surfaces only for a few predictions. With the aim to isolate new polymorphs, we performed a small exptl. study, limited to a few common solvents and crystallizations from the melt. Crystallizations from the melt selectively produced single crystals of new polymorphs for the 3-methyl- and the 2,3-methyl-benzothiophene derivatives These showed good correlations with the above calculations, suggesting that the combination of crystal structure anal. and exptl. screening might represent a useful approach in polymorphism screenings. In the experiment, the researchers used many compounds, for example, 3-Bromo-2-methylbenzo[b]thiophene (cas: 10243-15-9Reference of 10243-15-9).
3-Bromo-2-methylbenzo[b]thiophene (cas: 10243-15-9) belongs to benzothiophene derivatives. Benzothiophene is used as starting material for the synthesis of bioactive molecules. The core structure is a part of various pharmaceutical substances and natural products. The different substitution patterns in these heterocycles offer new opportunities for drug discovery and other applications in materials science.Reference of 10243-15-9
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem