ArticleCrystal growth & design2017
Unraveling Complexity in the Solid Form Screening of a Pharmaceutical Salt: Why so Many Forms? Why so Few?
Article in Crystal growth & design, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
15 citing papers in PubMed.
- Hydration control in molecular salts through counterion selection.Nature communications · 2026Article
- Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown.Crystal growth & design · 2026Article
- From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms.Chemical science · 2025Article
- Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Molecular Insights into Water-Chloride and Water-Water Interactions in the Supramolecular Architecture of Aconine Hydrochloride Dihydrate.ACS omega · 2024Article
- Comprehensive Insights into Sulfaguanidine in the Solid State: An Experimental and Computational Study.Crystal growth & design · 2024Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Navigating the Complex Solid Form Landscape of the Quercetin Flavonoid Molecule.Crystal growth & design · 2023Article
- A theoretical framework for the design of molecular crystal engines.Chemical science · 2023Article
- Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields.Journal of chemical theory and computation · 2022Article
- Polymorphism in Ionic Cocrystals Comprising Lithium Salts and l-Proline.Crystal growth & design · 2022Article
- How many more polymorphs of ROY remain undiscovered.Chemical science · 2022Article
- Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding.The Journal of chemical physics · 2021Article
- The Eight Hydrates of Strychnine Sulfate.Crystal growth & design · 2020Article
- Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystalsChemical science · 2020Article
Corrections and comments
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Authors and funding
7 authors.
Funding
Abstract
The solid form landscape of 5-HT2a antagonist 3-(4-(benzo[d]isoxazole-3-yl)piperazin-1-yl)-2,2-dimethylpropanoic acid hydrochloride (B5HCl) proved difficult to establish. Many crystalline materials were produced by solid form screening, but few forms readily grew high quality crystals to afford a clear picture or understanding of the solid form landscape. Careful control of crystallization conditions, a range of experimental methods, computational modeling of solvate structures, and crystal structure prediction were required to see potential arrangements of the salt in its crystal forms. Structural diversity in the solid form landscape of B5HCl was apparent in the layer structures for the anhydrate polymorphs (Forms I and II), dihydrate and a family of solvates with alcohols. The alcohol solvates, which provided a distinct packing from the neat forms and the dihydrate, form layers with conserved hydrogen bonding between B5HCl and the solvent, as well as stacking of the aromatic rings. The ability of the alcohol hydrocarbon moieties to efficiently pack between the layers accounted for the difficulty in growing some solvate crystals and the inability of other solvates to crystallize altogether. Through a combination of experiment and computation, the crystallization problems, form stability, and desolvation pathways of B5HCl have been rationalized at a molecular level.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.