Crystal structure of palovarotene, C <sub>27</sub> H <sub>30</sub> N <sub>2</sub> O <sub>2</sub>
Abstract The crystal structure of palovarotene has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Palovarotene crystallizes in the space group P-1 (#2) with a = 10.2914(4), b = 11.8318(7), c = 11.9210(5) Å, α = 66.2327(11), β = 82.5032(9), γ = 65.3772(9)°, V = 1,206.442(28) Å 3 , and Z = 2 at 298 K. The crystal structure consists of chains of O–H···N hydrogen-bonded palovarotene molecules along the <0,−1,1 > axis; the graph set is C1,1(14). The powder pattern has been submitted to the International Centre for Diffraction Data ® 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
- 2025-06-19
- DOI
- https://doi.org/10.1017/s0885715625100869
- Primary Topic
- X-ray Diffraction in Crystallography
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- International Centre for Diffraction Data
- Canadian Light Source
- Canadian Institutes of Health Research
- Natural Sciences and Engineering Research Council of Canada