Work

Crystal structure of gepirone, C 19 H 29 N 5 O 2

Year: 2024

Type: article

Abstract: 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®).

Source: Powder Diffraction

DOI: 10.1017/s0885715624000514

Authors: James A. Kaduk, Anja Dosen, Thomas N. Blanton

Institutions: Illinois Institute of Technology, North Central College, International Centre for Diffraction Data

Language: English

Topic: Crystal structures of chemical compounds

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,450

Funder: International Centre for Diffraction Data