ArticleChemical science2017
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.
Article in Chemical science, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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25 citing papers in PubMed, 120 citations in OpenAlex.
- MolCryst-MLIPs: A Machine-Learned Interatomic Potentials Database for Molecular Crystals.Journal of chemical theory and computation · 2026Article
- Unraveling the polymorphism and optoelectronic properties of coumarin via high-throughput computational screening.Journal of molecular modeling · 2026Article
- 3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulations.Communications chemistry · 2025Article
- Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles.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
- Crystal Polymorph Search in theCrystal growth & design · 2024Article
- Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties.Journal of chemical theory and computation · 2024Article
- Unveiling the topology of partially disordered micro-crystalline nitro-perylenediimide with X-aggregate stacking: an integrated approach.Chemical science · 2024Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Reducing overprediction of molecular crystal structures via threshold clustering.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization.Chemistry of materials : a publication of the American Chemical Society · 2023Article
- XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy.Chemical science · 2023Article
- Direct structure determination of vemurafenib polymorphism from compact spherulites using 3D electron diffraction.Communications chemistry · 2023Article
- From Powders to Single Crystals: A Crystallographer's Toolbox for Small-Molecule Structure Determination.Molecular pharmaceutics · 2022Article
- A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of l-tyrosine.Chemical science · 2022Article
- Solid-State Structural Properties of Alloxazine Determined from Powder XRD Data in Conjunction with DFT-D Calculations and Solid-State NMR Spectroscopy: Unraveling the Tautomeric Identity and Pathways for Tautomeric Interconversion.Crystal growth & design · 2022Article
- Data-efficient machine learning for molecular crystal structure prediction.Chemical science · 2021Article
- Usage of Quantum Chemical Methods to Understand the Formation of Concomitant Polymorphs of Acetyl 2-(ACS omega · 2021Article
- Using X-ray Diffraction Techniques for Biomimetic Drug Development, Formulation, and Polymorphic Characterization.Biomimetics (Basel, Switzerland) · 2020Review
- Rich polymorphism in nicotinamide revealed by melt crystallization and crystal structure prediction.Communications chemistry · 2020Article
Corrections and comments
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Authors and funding
14 authors at 9 institutions in 8 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Coumarin, a simple, commodity chemical isolated from beans in 1820, has, to date, only yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown from the melt. Four new metastable forms were identified and their crystal structures were solved using a combination of computational crystal structure prediction algorithms and X-ray powder diffraction. With five crystal structures, coumarin has become one of the few rigid molecules showing extensive polymorphism at ambient conditions. We demonstrate the crucial role of advanced electronic structure calculations including many-body dispersion effects for accurate ranking of the stability of coumarin polymorphs and the need to account for anharmonic vibrational contributions to their free energy. As such, coumarin is a model system for studying weak intermolecular interactions, crystallization mechanisms, and kinetic effects.
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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.