Crystal structure of halofuginone hydrobromide, C16H18BrClN3O3Br

被引：0
作者：
Kaduk, James A. [1 ,2 ]
Gates-Rector, Stacy [3 ]
Blanton, Thomas N. [3 ]
机构：
[1] IIT, 3101 S Dearborn St, Chicago, IL 60616 USA
[2] North Cent Coll, 131 S Loomis St, Naperville, IL 60540 USA
[3] ICDD, 12 Campus Blvd, Newtown Sq, PA 19073 USA
来源：
POWDER DIFFRACTION | 2023年 / 38卷 / 01期
关键词：
halofuginone; Stenorol; powder diffraction; Rietveld refinement; density functional theory; VALIDATION; DENSITY;
D O I：
10.1017/S088571562200046X
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
The crystal structure of one form of halofuginone hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Halofuginone hydrobromide crystallizes in space group P2(1) (#4) with a = 8.87398(13), b = 14.25711(20), c = 15.0153(3) angstrom, beta = 91.6867(15)degrees, V = 1898.87(4) angstrom(3), and Z = 4. The crystal structure consists of alternating layers (parallel to the ab-plane) of planar and nonplanar portions of the cations. N-HMIDLINE HORIZONTAL ELLIPSISBr and O-HMIDLINE HORIZONTAL ELLIPSISBr hydrogen bonds link the protonated piperidine rings and bromide anions into a two-dimensional network parallel to the ab-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File (TM) (PDF (R)).
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页码：7 / 14
页数：8
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