ArticleChemical science2022
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.
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 16 papers.
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16 citing papers in PubMed.
- Application of electron diffraction to rapid structural elucidation of crude reaction products.Communications chemistry · 2026Article
- Structural properties, polymorphism, and multiscale disorder unravel energy transport limitations in perylene diimide semiconductors.Science advances · 2026Article
- Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.International journal of molecular sciences · 2025Review
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- Polymorph Identification for Flexible Molecules: Linear Regression Analysis of Experimental and Calculated Solution- and Solid-State NMR Data.The journal of physical chemistry. A · 2024Article
- An unusual ionic cocrystal of ponatinib hydrochloride: characterization by single-crystal X-ray diffraction and ultra-high field NMR spectroscopy.CrystEngComm · 2024Article
- Structure Determination of Biogenic Crystals Directly from 3D Electron Diffraction Data.Crystal growth & design · 2024Article
- Unveiling the topology of partially disordered micro-crystalline nitro-perylenediimide with X-aggregate stacking: an integrated approach.Chemical science · 2024Article
- Adsorption and Recognition Property of Tyrosine Molecularly Imprinted Polymer Prepared via Electron Beam Irradiation.Polymers · 2023Article
- Exploiting solid-state dynamic nuclear polarization NMR spectroscopy to establish the spatial distribution of polymorphic phases in a solid material.Chemical science · 2023Article
- One-Shot Resin 3D-Printed Stators for Low-Cost Fabrication of Magic-Angle Spinning NMR Probeheads.Analytical chemistry · 2023Article
- 4,4'-(Anthracene-9,10-diylbis(ethyne-2,1-diyl))bis(1-methyl-1-pyridinium) Lead Iodide CChemistry of materials : a publication of the American Chemical Society · 2023Article
- Direct structure determination of vemurafenib polymorphism from compact spherulites using 3D electron diffraction.Communications chemistry · 2023Article
- Circumventing a challenging aspect of crystal structure determination from powder diffraction data.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2022Article
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Authors and funding
10 authors.
Funding
Abstract
We report the crystal structure of a new polymorph of l-tyrosine (denoted the β polymorph), prepared by crystallization from the gas phase following vacuum sublimation. Structure determination was carried out by combined analysis of three-dimensional electron diffraction (3D-ED) data and powder X-ray diffraction (XRD) data. Specifically, 3D-ED data were required for reliable unit cell determination and space group assignment, with structure solution carried out independently from both 3D-ED data and powder XRD data, using the direct-space strategy for structure solution implemented using a genetic algorithm. Structure refinement was carried out both from powder XRD data, using the Rietveld profile refinement technique, and from 3D-ED data. The final refined structure was validated both by periodic DFT-D calculations, which confirm that the structure corresponds to an energy minimum on the energy landscape, and by the fact that the values of isotropic
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