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Powder Diffraction

Powder Diffraction

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Crystal structure of imepitoin, C13H14ClN3O2

Published:3 October 2022 DOI: 10.1017/S0885715622000392
J. Kaduk,?A. Gindhart,?S. Gates-Rector,?T. Blanton

Abstract

The crystal structure of imepitoin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Imepitoin crystallizes in space group Pbca (#61) with a = 12.35541(2), b = 28.43308(8), c = 7.340917(7) ?, V = 2578.882(7) ?3, and Z = 8. The roughly planar molecules stack along the c-axis. There are no traditional hydrogen bonds in the structure, but several intramolecular and intermolecular C–H?O, C–H?N, and C–H?Cl hydrogen bonds contribute to the crystal energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File? (PDF?).

Substances (4)

Materials
Procduct Name CAS Molecular Formula Supplier Price
1-(4-chlorophenyl)-4-morpholin-4-yl-5H-imidazol-2-one 188116-07-6 C13H14ClN3O2 120 suppliers $16.00-$2395.30
1-(4-chlorophenyl)-4-morpholin-4-yl-5H-imidazol-2-one 188116-07-6 C13H14ClN3O2 120 suppliers $16.00-$2395.30
1-(4-chlorophenyl)-4-morpholin-4-yl-5H-imidazol-2-one 188116-07-6 C13H14ClN3O2 120 suppliers $16.00-$2395.30
1-(4-chlorophenyl)-4-morpholin-4-yl-5H-imidazol-2-one 188116-07-6 C13H14ClN3O2 120 suppliers $16.00-$2395.30

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