Crystal structure of valbenazine, C24H38N2O4 (in EN)
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 groupP212121(#19) witha= 5.260267(17),b= 17.77028(7),c= 26.16427(9) Å,V= 2445.742(11) Å3, andZ= 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®)
- Research Organization:
- Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC02-06CH11357
- OSTI ID:
- 2581384
- Journal Information:
- Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 3 Vol. 39; ISSN 0885-7156
- Publisher:
- Cambridge University PressCopyright Statement
- Country of Publication:
- United States
- Language:
- EN
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