Experimental and theoretical structural study of 2,9-bis-(4-fluorophenyl)-azaadamantan-4-one ethylene ketal |
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| Authors: | Federico Jiménez-Cruz Héctor Ríos-Olivares Ariadna Cervantes-Nevarez |
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| Institution: | a Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas 152, Col. San Bartolo Atepehuacan, México D.F. 07730, Mexico
b Instituto de Qu?́mica, Universidad Nacional Autónoma de México, Circuito Exterior. Ciudad Universitaria, Coyoacán D.F. 04510, Mexico |
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| Abstract: | The title ethylene ketal 1, C23H23F2NO2, has a tricyclic azaadamantane cage with aryl rings (4-fluorophenyl) substituted at the 2 and 9 positions. Rings A (C11-C16) and B (C17-C22) are attached to atoms C2 and C9 in axial and equatorial positions, respectively; and the presence of the five-membered 1,3-dioxolane ring attached to atom C4. The structural analysis of the title was carried out by experimental (single crystal X-ray diffraction and NMR) and confirmed by theoretical calculations (ab initio RHF, DFT and NMR-DFT-GIAO). |
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| Keywords: | Ethylene ketal Azaadamantane Crystal structure NMR Ab initio NMR-DFT-GIAO |
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