ArticleChemical science2022
How many more polymorphs of ROY remain undiscovered.
Article in Chemical science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 36 papers.
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Who cites it
36 citing papers in PubMed.
- NMR crystallography of the high-pressure form of a multi-component active pharmaceutical ingredient.Chemical science · 2026Article
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- Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown.Crystal growth & design · 2026Article
- A benchmark study of force fields implemented in CSD software.Structural chemistry · 2026Article
- A Conceptual Framework for the Crystallizability of Organic Compounds.Journal of the American Chemical Society · 2025Article
- From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms.Chemical science · 2025Article
- Structured Ternary Fluids Promote Crystallization and Detection of 5‑Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (ROY) Metastable Polymorphs.Crystal growth & design · 2025Article
- Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press.Journal of chemical theory and computation · 2025Article
- Efficient Molecular Crystal Structure Prediction and Stability Assessment with AIMNet2 Neural Network Potentials.Crystal growth & design · 2025Article
- An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction.Crystal growth & design · 2025Article
- Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit.Journal of the American Chemical Society · 2025Article
- Introducing the Coupled-Cluster Theory to the Amorphous World of Liquids and Their Thermodynamic Simulations.Journal of chemical theory and computation · 2025Article
- Taming Tautomerism in Organic Crystal Structure Prediction.Journal of the American Chemical Society · 2025Article
- Polymorphic ROYalty: The 14th ROY Polymorph Discovered via High-Throughput Crystallization.Journal of the American Chemical Society · 2025Article
- Enantiopurity by Directed Evolution of Crystal Stabilities and Nonequilibrium Crystallization.Journal of the American Chemical Society · 2025Article
- A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study.Nature communications · 2025Article
- Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2025Article
- The seventh blind test of crystal structure prediction: structure generation methods.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- 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
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
With 12 crystal forms, 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecabonitrile (a.k.a. ROY) holds the current record for the largest number of fully characterized organic crystal polymorphs. Four of these polymorph structures have been reported since 2019, raising the question of how many more ROY polymorphs await future discovery. Employing crystal structure prediction and accurate energy rankings derived from conformational energy-corrected density functional theory, this study presents the first crystal energy landscape for ROY that agrees well with experiment. The lattice energies suggest that the seven most stable ROY polymorphs (and nine of the twelve lowest-energy forms) on the Z' = 1 landscape have already been discovered experimentally. Discovering any new polymorphs at ambient pressure will likely require specialized crystallization techniques capable of trapping metastable forms. At pressures above 10 GPa, however, a new crystal form is predicted to become enthalpically more stable than all known polymorphs, suggesting that further high-pressure experiments on ROY may be warranted. This work highlights the value of high-accuracy crystal structure prediction for solid-form screening and demonstrates how pragmatic conformational energy corrections can overcome the limitations of conventional density functionals for conformational polymorphs.
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