Work

Crystal structure of valbenazine, C 24 H 38 N 2 O 4

Year: 2024

Type: article

Abstract: The crystal structure of valbenazine has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Valbenazine crystallizes in space group P2 1 2 1 2 1 (#19) with a = 5.260267(17), b = 17.77028(7), c = 26.16427(9) Å, V = 2445.742(11) Å 3 , and Z = 4 at 295 K. The crystal structure consists of discrete molecules and the mean plane of the molecules is approximately (8,−2,15). There are no obvious strong intermolecular interactions. There is only one weak classical hydrogen bond in the structure, from the amino group to the ether oxygen atom. Two intramolecular and one intermolecular C–H⋯O hydrogen bonds also 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/s0885715624000198

Authors: Tawnee M. Ens, James A. Kaduk, Megan M. Rost, Anja Dosen, Thomas N. Blanton

Institutions: North Central College, Illinois Institute of Technology, 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