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- Title
Crystal structure of oxibendazole, C<sub>12</sub>H<sub>15</sub>N<sub>3</sub>O<sub>3</sub>.
- Authors
Kaduk, James A.; Gates-Rector, Stacy; Blanton, Thomas N.
- Abstract
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 C 2/ c (#15) with a = 23.18673(22), b = 5.35136(5), c = 19.88932(13) Å, β = 97.0876(9)°, V = 2449.018(17) Å3, and Z = 8. The structure consists of hydrogen-bonded layers of planar molecules parallel to the bc -plane. Strong N–H⋯N hydrogen bonds link the molecules into dimers, with a graph set R2,2(8). N–H⋯O 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™ (PDF®).
- Subjects
CRYSTAL structure; X-ray powder diffraction; DENSITY functional theory; HYDROGEN bonding; SPACE groups; PROTON transfer reactions
- Publication
Powder Diffraction, 2023, Vol 38, Issue 1, p15
- ISSN
0885-7156
- Publication type
Article
- DOI
10.1017/S0885715622000495