Hydrogen-bonded frameworks for molecular structure determination
Single crystal X-ray diffraction is arguably the most definitive method for molecular structure determination, but the inability to grow suitable single crystals can frustrate conventional X-ray diffraction analysis. We report herein an approach to molecular structure determination that relies on a...
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| Published in | Nature communications Vol. 10; no. 1; pp. 4477 - 7 |
|---|---|
| Main Authors | , , , , , , |
| Format | Journal Article |
| Language | English |
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Nature Publishing Group UK
02.10.2019
Nature Publishing Group Nature Portfolio |
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| Abstract | Single crystal X-ray diffraction is arguably the most definitive method for molecular structure determination, but the inability to grow suitable single crystals can frustrate conventional X-ray diffraction analysis. We report herein an approach to molecular structure determination that relies on a versatile toolkit of guanidinium organosulfonate hydrogen-bonded host frameworks that form crystalline inclusion compounds with target molecules in a single-step crystallization, complementing the crystalline sponge method that relies on diffusion of the target into the cages of a metal-organic framework. The peculiar properties of the host frameworks enable rapid stoichiometric inclusion of a wide range of target molecules with full occupancy, typically without disorder and accompanying solvent, affording well-refined structures. Moreover, anomalous scattering by the framework sulfur atoms enables reliable assignment of absolute configuration of stereogenic centers. An ever-expanding library of organosulfonates provides a toolkit of frameworks for capturing specific target molecules for their structure determination.
Single crystal X-ray diffraction is an invaluable tool for molecular structure determination, but growing single crystals is often an arduous process. Here the authors find that the structures of a wide array of molecules can be determined by SCXRD when included in hydrogen-bonded guanidinium organosulfonate host frameworks in a single-step crystallization. |
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| AbstractList | Single crystal X-ray diffraction is arguably the most definitive method for molecular structure determination, but the inability to grow suitable single crystals can frustrate conventional X-ray diffraction analysis. We report herein an approach to molecular structure determination that relies on a versatile toolkit of guanidinium organosulfonate hydrogen-bonded host frameworks that form crystalline inclusion compounds with target molecules in a single-step crystallization, complementing the crystalline sponge method that relies on diffusion of the target into the cages of a metal-organic framework. The peculiar properties of the host frameworks enable rapid stoichiometric inclusion of a wide range of target molecules with full occupancy, typically without disorder and accompanying solvent, affording well-refined structures. Moreover, anomalous scattering by the framework sulfur atoms enables reliable assignment of absolute configuration of stereogenic centers. An ever-expanding library of organosulfonates provides a toolkit of frameworks for capturing specific target molecules for their structure determination.
Single crystal X-ray diffraction is an invaluable tool for molecular structure determination, but growing single crystals is often an arduous process. Here the authors find that the structures of a wide array of molecules can be determined by SCXRD when included in hydrogen-bonded guanidinium organosulfonate host frameworks in a single-step crystallization. Single crystal X-ray diffraction is an invaluable tool for molecular structure determination, but growing single crystals is often an arduous process. Here the authors find that the structures of a wide array of molecules can be determined by SCXRD when included in hydrogen-bonded guanidinium organosulfonate host frameworks in a single-step crystallization. Single crystal X-ray diffraction is arguably the most definitive method for molecular structure determination, but the inability to grow suitable single crystals can frustrate conventional X-ray diffraction analysis. We report herein an approach to molecular structure determination that relies on a versatile toolkit of guanidinium organosulfonate hydrogen-bonded host frameworks that form crystalline inclusion compounds with target molecules in a single-step crystallization, complementing the crystalline sponge method that relies on diffusion of the target into the cages of a metal-organic framework. The peculiar properties of the host frameworks enable rapid stoichiometric inclusion of a wide range of target molecules with full occupancy, typically without disorder and accompanying solvent, affording well-refined structures. Moreover, anomalous scattering by the framework sulfur atoms enables reliable assignment of absolute configuration of stereogenic centers. An ever-expanding library of organosulfonates provides a toolkit of frameworks for capturing specific target molecules for their structure determination. |
| ArticleNumber | 4477 |
| Author | Li, Yuantao Ward, Michael D. Tang, Sishuang Hu, Chunhua T. Rose, James Yusov, Anna Borrfors, André Nyberg |
| Author_xml | – sequence: 1 givenname: Yuantao surname: Li fullname: Li, Yuantao organization: Department of Chemistry and Molecular Design Institute, New York University – sequence: 2 givenname: Sishuang surname: Tang fullname: Tang, Sishuang organization: Department of Chemistry and Molecular Design Institute, New York University – sequence: 3 givenname: Anna surname: Yusov fullname: Yusov, Anna organization: Department of Chemistry and Molecular Design Institute, New York University – sequence: 4 givenname: James orcidid: 0000-0003-0607-2016 surname: Rose fullname: Rose, James organization: Department of Chemistry and Molecular Design Institute, New York University – sequence: 5 givenname: André Nyberg surname: Borrfors fullname: Borrfors, André Nyberg organization: Department of Chemistry and Molecular Design Institute, New York University – sequence: 6 givenname: Chunhua T. surname: Hu fullname: Hu, Chunhua T. email: ch98@nyu.edu organization: Department of Chemistry and Molecular Design Institute, New York University – sequence: 7 givenname: Michael D. orcidid: 0000-0002-2090-781X surname: Ward fullname: Ward, Michael D. email: mdw3@nyu.edu organization: Department of Chemistry and Molecular Design Institute, New York University |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/31578331$$D View this record in MEDLINE/PubMed |
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| SubjectTerms | 140/131 639/638/11/879 639/638/403/936 639/638/541/961 Absolute configuration Chemical bonds Crystal growth Crystal structure Crystallinity Crystallization Crystals Humanities and Social Sciences Hydrogen bonding Metal-organic frameworks Molecular structure multidisciplinary Occupancy Organosulfonates Science Science (multidisciplinary) Single crystals Sulfur X-ray diffraction |
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| Title | Hydrogen-bonded frameworks for molecular structure determination |
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