Tawnee M. Ens, James A. Kaduk, Megan M. Rost, Anja Dosen, Thomas N. Blanton
{"title":"Crystal structure of valbenazine, C24H38N2O4","authors":"Tawnee M. Ens, James A. Kaduk, Megan M. Rost, Anja Dosen, Thomas N. Blanton","doi":"10.1017/s0885715624000198","DOIUrl":null,"url":null,"abstract":"<p>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 <span>P2<span>1</span>2<span>1</span>2<span>1</span></span> (#19) with <span>a</span> = 5.260267(17), <span>b</span> = 17.77028(7), <span>c</span> = 26.16427(9) Å, <span>V</span> = 2445.742(11) Å<span>3</span>, and <span>Z</span> = 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®)</p>","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":null,"pages":null},"PeriodicalIF":0.3000,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Powder Diffraction","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1017/s0885715624000198","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, CHARACTERIZATION & TESTING","Score":null,"Total":0}
引用次数: 0
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 P212121 (#19) with a = 5.260267(17), b = 17.77028(7), c = 26.16427(9) Å, V = 2445.742(11) Å3, 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®)
期刊介绍：
Powder Diffraction is a quarterly journal publishing articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline materials. It is published by Cambridge University Press (CUP) for the International Centre for Diffraction Data (ICDD).
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