Crystal structure of cariprazine dihydrochloride, C <sub>21</sub> H <sub>34</sub> Cl <sub>2</sub> N <sub>4</sub> OCl <sub>2</sub>
The crystal structure of cariprazine dihydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Cariprazine dihydrochloride crystallizes in space group P2 1 /n (#14) with a = 27.26430(14), b = 7.29241(1), c = 12.80879(4) Å, β = 99.5963(2)°, V = 2511.038(8) Å 3 , and Z = 4 at 295 K. The crystal structure consists of layers of cations parallel to the bc -plane. The cations stack along the b -axis. Each H atom on the two protonated N atoms participates in a discrete N–H⋯Cl hydrogen bond. One Cl anion acts as an acceptor in two of these bonds, while the other Cl is an acceptor in only one bond. The result is to link the cations and anions into columns parallel to the b -axis. 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)
- 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
- 2024-10-28
- DOI
- https://doi.org/10.1017/s0885715624000526
- Primary Topic
- Phenothiazines and Benzothiazines Synthesis and Activities
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- U.S. Department of Energy
- International Centre for Diffraction Data
- Office of Science
- Basic Energy Sciences
- Argonne National Laboratory