Seela Frank, Shaikh Khalil I, Budow Simone, Eickmeier Henning
Laboratorium für Organische und Bioorganische Chemie, Institut für Chemie, Universität Osnabrück, Barbarastrasse 7, 49069 Osnabrück, Germany.
Acta Crystallogr C. 2006 May;62(Pt 5):o246-8. doi: 10.1107/S0108270106008870. Epub 2006 Apr 13.
In the title compound, 2'-deoxy-7-propynyl-7-deazaadenosine, C14H16N4O3, the torsion angle of the N-glycosylic bond is anti [chi = -130.7 (2) degrees ]. The sugar pucker of the 2'-deoxyribofuranosyl moiety is C2'-endo-C3'-exo, 2T3 (S-type), with P = 185.9 (2) degrees and tau(m) = 39.1 (1) degrees , and the orientation of the exocyclic C4'-C5' bond is -ap (trans). The 7-substituted propynyl group is nearly coplanar with the heterocyclic base moiety. Molecules of the nucleoside form a layered network in which the heterocyclic bases are stacked head-to-tail with a closest distance of 3.197 (1) A. The crystal structure of the nucleoside is stabilized by three intermolecular hydrogen bonds of types N-H... O, O-H... N and O-H... O.
在标题化合物2'-脱氧-7-丙炔基-7-脱氮腺苷（C₁₄H₁₆N₄O₃）中，N-糖苷键的扭转角为反式[χ = -130.7 (2)°]。2'-脱氧核糖呋喃糖部分的糖环构象为C2'-内-C3'-外，2T3（S型），P = 185.9 (2)°，τm = 39.1 (1)°，环外C4'-C5'键的取向为-ap（反式）。7-取代的丙炔基与杂环碱基部分几乎共面。核苷分子形成层状网络，其中杂环碱基头对头堆积，最近距离为3.197 (1) Å。该核苷的晶体结构通过三种分子间氢键N-H...O、O-H...N和O-H...O得以稳定。
