Crystal structure of oxibendazole, C12H15N3O3

被引：0
|
作者：
Kaduk, James A. A. [1 ,2 ]
Gates-Rector, Stacy [3 ]
Blanton, Thomas N. 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：
oxibendazole; Loditac; powder diffraction; Rietveld refinement; density functional theory; POWDER; VALIDATION; PATTERNS; DENSITY;
D O I：
10.1017/S0885715622000495
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
The crystal structure of oxibendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxibendazole crystallizes in space group C2/c (#15) with a = 23.18673(22), b = 5.35136(5), c = 19.88932(13) angstrom, beta = 97.0876(9)degrees, V = 2449.018(17) angstrom(3), and Z = 8. The structure consists of hydrogen-bonded layers of planar molecules parallel to the bc-plane. Strong N-HMIDLINE HORIZONTAL ELLIPSISN hydrogen bonds link the molecules into dimers, with a graph set R2,2(8). N-HMIDLINE HORIZONTAL ELLIPSISO hydrogen bonds further link these dimers into layers parallel to the bc-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：15 / 20
页数：6
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