Crystal structure of decoquinate, C <sub>24</sub> H <sub>35</sub> NO <sub>5</sub>
The crystal structure of decoquinate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Decoquinate crystallizes in space group P2 1 /n (#14) with a = 46.8261(5), b = 12.94937(12), c = 7.65745(10) Å, β = 91.972(1), V = 4640.48(7) Å 3 , and Z = 8 at 295 K. The crystal structure consists of alternating layers of hydrocarbon chains and ring systems along the a -axis. Hydrogen bonds link the ring systems along the b -axis. The rings stack along the c -axis. The two independent decoquinate molecules have very different conformations, one of which is typical and the other has an unusual orientation of the decyl chain with respect to the hydroxyquinoline ring system, facilitating chain packing. The powder pattern has been submitted to the 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)
- Tawnee M. Ens
- M. Rost (ORCID: https://orcid.org/0000-0002-4219-315X)
Institutions
- Illinois Institute of Technology (US)
- International Centre for Diffraction Data (US)
- North Central College (US)
Publication Details
- Journal
- Powder Diffraction
- Published
- 2024-10-16
- DOI
- https://doi.org/10.1017/s0885715624000502
- Primary Topic
- Mesoporous Materials and Catalysis
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- U.S. Department of Energy
- Office of Science
- Basic Energy Sciences
- Argonne National Laboratory