title: [The structure and antiviral activity of ribavirin analogs. III. Molecular and crystal structure of 1-(2-hydroxyethoxymethyl)-1,2,4-triazole-carboxamide].
abstract: The crystal and molecular structure of a ribavirin acyclic analogue, 1-(2-hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide, has been determined by X-ray diffraction method. The space group is P1, unit cell parameters: a = 5,237, b = 6,960, c = 11,483 A, alpha = 93,89, beta = 97,43, gamma = 94,26 degrees; Z = 2. The structure was solved by the direct method and refined by least-squares procedure to R = 3.7%. Two molecular conformers statistically coexist in the unit cell, differing in the hydroxyethoxymethyl group conformation. Trans-conformation about O4'-C4' bond and gauche about C4'-C5' bond are observed in both molecules. C1'-O4' bond is approximately perpendicular to the aglicon.
authors.forename: E N
authors.initials: EN
authors.lastname: Tsapkina
authors.forename: G V
authors.initials: GV
authors.lastname: Gurskaia
authors.forename: T L
authors.initials: TL
authors.lastname: Tsilevich
authors.forename: S V
authors.initials: SV
authors.lastname: Lindeman
authors.forename: Iu T
authors.initials: IuT
authors.lastname: Struchkov
mesh_terms: D000998:Antiviral Agents / Q000138:chemical synthesis*; D003460:Crystallization; D008958:Models, Molecular; D008968:Molecular Conformation; D012254:Ribavirin / Q000031:analogs & derivatives / Q000138:chemical synthesis; D014230:Triazoles / Q000138:chemical synthesis* / Q000494:pharmacology
chemical_list: D000998:Antiviral Agents; D014230:Triazoles; D012254:Ribavirin; C058358:1-(2-hydroxyethoxymethyl)-1,2,4-tiazole-5-carboxamide
vernacular_title: Struktura i protivovirusnaia aktivnost' analogov ribavirina. III. Molekuliarnaia i kristallicheskaia struktura 1-(2-gidroksiétoksimetil)-1,2,4-triazol-3-karboksamida.