Abstract
Three conformational polymorphs of 3-(azidomethyl)benzoic acid, C8H7N3O2, are reported. All three structures maintain similar carboxylic acid dimers and π-π stacking. Crystal structure analysis and computational evaluations highlight the azidomethyl group as a source of conformational polymorphism, thus having potential implications in the design of solid-state reactions.
| Original language | English |
|---|---|
| Pages (from-to) | 344-352 |
| Number of pages | 9 |
| Journal | Acta Crystallographica Section C: Structural Chemistry |
| Volume | 79 |
| Issue number | 9 |
| DOIs | |
| State | Published - Aug 10 2023 |
Funding
X-ray crystallographic data were collected at the University of Montana X-ray diffraction core facility supported by the Center for Biomolecular Structure and Dynamics CoBRE (National Institutes of Health, CoBRE NIGMS). Single-crystal X-ray diffraction data were collected using a Bruker D8 Venture diffractometer, principally supported by an NSF MRI grant. This work was supported in part by the M. J. Murdock Charitable Trust for a Partnership in Science award.
| Funders |
|---|
| Center for Biomolecular Structure and Dynamics |
Keywords
- azide
- benzoic acid
- computational analysis
- conformational analysis
- conformational polymorph
- crystal structure
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