"What is This?" A Structure Analysis Tool for Rapid and Automated Solution of Small Molecule Structures
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ORIGINAL PAPER
"What is This?" A Structure Analysis Tool for Rapid and Automated Solution of Small Molecule Structures Takashi Matsumoto1 · Akihito Yamano1 · Takashi Sato1 · Joseph D. Ferrara2 · Fraser J. White3 · Mathias Meyer4 Received: 10 July 2020 / Accepted: 16 October 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The structure of organic compounds, including their absolute configuration, is extremely critical to the activity of medicines, aroma chemicals, and agrochemicals. Nearly all of these structures have been determined by single-crystal X-ray diffraction (SC-XRD) analysis. However, it is widely believed that SC-XRD analysis is not versatile since it requires considerable crystal growth and expertise. Recently, crystal growth is becoming less critical by utilizing the microcrystal electron diffraction method (MicroED). However, there is still a gap between the two methods because MicroED has limitations with respect to crystal size and quality of the results. Moreover, modern instruments for SC-XRD analysis have evolved to analyze smaller crystals and are able to deliver a structure easier. Here, we propose a new approach to fill the above gap with the tool named "What is this? (WIT)". WIT is a fully automated process from evaluating the crystal to providing the ’structure’. This method assumes the situation where a researcher happens to obtain a shiny grain during a course of chemical synthesis and wants to know the structure of the molecule making up the grain. Therefore, WIT assumes no chemical information and collects a mere 60% of the full dataset to enable faster characterization of the molecule with enough quality to fulfill the requirement. To assess the utility of WIT, we compared the results obtained by MicroED on a crystal of the same compound and similar in size. In summarizing the results, we propose a possible functional classification of the analyzed structures. Graphic Abstract We have developed a new tool, “What is this?” (WIT) for the fully automated structure determination of small molecules concurrent with single crystal data collection and processing. WIT assumes the case where a researcher happens to obtain a shiny grain of unknown composition during a chemical synthesis and opts to try to determine the three-dimensional structure of the molecule making up the grain.
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s10870-020-00867-w) contains supplementary material, which is available to authorized users. Extended author information available on the last page of the article
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Vol.:(0123456789)
Journal of Chemical Crystallography
Keywords Chemical crystallography · Automated structure analysis tool · What is this? · Sub-three · X-ray diffraction · Productivity improvement
Introduction The structure of organic compounds, including their chirality, is crucial to the activity of medicines, aromatic compounds, and agrochemicals. Mission-critical structures of these compounds have been
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