Naslov
Crystal Structure of 8a-Methoxy-1,7-dimethyl-dihydro-imidazo[1,5-a]-1,3,5-triazine-2,4,6,8-tetraone, C8H10N4O5

Autori
Modrić, Nevenka ; Poje, Mirko ; Vicković, Ivan

Izvornik
Zeitschrift für Kristallographie (0044-2968) 211 (1996), 3; 209-210

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
oxidative transformations; purines; imidazo[1;5-a]-1;3;5-triazines; theobromuric acid; ring transformation

Sažetak
The classic formula for theobromuric acid [1,2] was revised; the correct formula represents a virtually unknown acid aminal array [3]. The crystal structure of its derived methyl ester aminal, the methyl theobromurate, 8a-methoxy-1,7-dimethyl-dihydro-imidazo[1,5-a]-1,3,5-triazine-2,4,6,8-tetraone, corroborates the new assignment based on chemical and spectroscopic evidence. The angular substituent is oriented antiperiplanar to the ring carbonyl C8, torsion angle (C8-C8a-O1-C9)= -172.9(1)degrees. The imide fragment O2-C2-N3-H3 is involved in dimeric association via a pair of hydrogen bonds: H3...O2= 2.10(5) Angstrom, N3...O2= 2.895(2) Angstrom, N3-H3...O2= 154(4)degrees (2-x,-y,1-z).

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA