A proposed crystal structure of fruquintinib Form I, C <sub>21</sub> H <sub>19</sub> N <sub>3</sub> O <sub>5</sub>
Abstract The crystal structure of fruquintinib Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Fruquintinib Form I crystallizes in space group C2 (#5) with a = 35.4167(22), b = 3.90500(12), c = 26.9370(11) Å, β = 108.0290(22)°, V = 3,542.52(26) Å 3 , and Z = 8 at 298 K. The crystal structure consists of double layers of each of the two independent molecules parallel to the ab -plane. These layers stack along the short b -axis. N–H···N hydrogen bonds link the layers. Most of the C–H···N and C–H···O hydrogen bonds are intramolecular. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File ™ (PDF ® ).
Authors
- James A. Kaduk (ORCID: https://orcid.org/0000-0001-6610-541X)
- Thomas N. Blanton (ORCID: https://orcid.org/0000-0002-9506-7237)
- Anja Došen (ORCID: https://orcid.org/0000-0002-7700-8065)
Institutions
- Illinois Institute of Technology (US)
- International Centre for Diffraction Data (US)
- North Central College (US)
Publication Details
- Journal
- Powder Diffraction
- Published
- 2025-06-16
- DOI
- https://doi.org/10.1017/s0885715625100808
- Primary Topic
- Synthesis and biological activity
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- International Centre for Diffraction Data
- Canadian Institutes of Health Research
- Natural Sciences and Engineering Research Council of Canada