CsHaN402 is monoclinic, space group P2~/c, with a = 10.667 (2), b = 6.287 (2), c = 10.881 (2) ,~,/3 = 94.39 (10) °, Z = 4. The structure was refined to R = 0.085 for 1281 observed reflexions. The tautomerism of the 1,2,3-triazoles can be characterized by the bond angles in the five-membered rings. The hydrogen bonding formed in the presence of the ethoxycarbonyl group is compared with that in related compounds.
Crystals are monoclinic, space group P2,/c, cell dimensions a = 4.796(5), b = 5.049(5), c = 21.290(10) 8, p = 91.43(20)", Z = 4. The structure was solved by direct methods and refined by least-squares calculations to R 0.053 for 971 independent reflexions. The ring hydrogen is linked to nitrogen N(1). which is in agreement with the short N(Z)-N(3) 1.295 a bond length and with the network of hydrogen bonds formed between the molecules. Analysis of the hydrogen bonding helped to elucidate the observed i.r. spectra.
C4H6N40.C3HTOH is monoclinic, space group P21/c, . Similarly the geometry of AICA in AICA. C3H7OH resembles the AICA part in the corresponding nucleoside (AICAR). In each molecule the 4-carboxamide moiety is oriented so that a strong intramolecular hydrogen bond is formed to the 5-amino group of the heterocycle.
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