Crystal structure of gepirone, C <sub>19</sub> H <sub>29</sub> N <sub>5</sub> O <sub>2</sub>
The crystal structure of gepirone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Gepirone crystallizes in space group P2 1 /a (#14) with a = 16.81794(14), b = 11.71959(5), c = 10.10195(4) Å, β = 95.7012(5)°, V = 1981.239(14) Å 3 , and Z = 4 at 298 K. The crystal structure consists of discrete gepirone molecules. There are no classical hydrogen bonds in the crystal structure, but several intra- and intermolecular C–H⋯N and C–H⋯O hydrogen bonds contribute to the lattice energy. 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
- 2024-10-11
- DOI
- https://doi.org/10.1017/s0885715624000514
- Primary Topic
- Crystallography and molecular interactions
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- International Centre for Diffraction Data