Ardhapure Ajaykumar V, Sanghvi Yogesh S, Borozdina Yulia, Kapdi Anant Ramakant, Schulzke Carola
Department of Chemistry, Institute of Chemical Technology, Nathalal Parekh Road, Matunga, Mumbai 400 019, India.
Rasayan Inc. 2802, Crystal Ridge Road, Encinitas, California 92024-6615, USA.
Acta Crystallogr E Crystallogr Commun. 2018 Jan 1;74(Pt 1):1-5. doi: 10.1107/S2056989017017212.
In the asymmetric unit, equalling the unit cell (triclinic, 1, = 1), two mol-ecules of the title compound, 8-(4-methyl-phen-yl)-d-2'-de-oxy-adenosine, CHNO, are present, with distinct conformations of the two sugar moieties, together with one solvent water mol-ecule. All three ribose O atoms are involved in hydrogen bonding and the crystal packing is largely determined by hydrogen-bonding or hydrogen-heteroatom inter-actions (O-H⋯O, O-H⋯N, N-H⋯O, C-H⋯O and C-H⋯N) with one independent mol-ecule directly linked to four neighbouring mol-ecules and the other mol-ecule directly linked to six neighbouring mol-ecules. The two independent mol-ecules of the asymmetric unit display three weak intra-molecular C-H-to-heteroatom contacts, two of which are very similar despite the different conformations of the deoxyribosyl moieties. The aromatic ring systems of both mol-ecules are in proximity to each other and somehow aligned, though not coplanar. The absolute structures of the two mol-ecules were assumed with reference to the reactant 8-bromo-d-2'-de-oxy-adenosine as they could not be determined crystallographically.
在不对称单元（等同于晶胞，三斜晶系，(a = 1)，(b = 1)）中，存在两个标题化合物8-(4-甲基苯基)-d-2'-脱氧腺苷（(C_{17}H_{20}N_{5}O_{3})）分子，两个糖部分具有不同构象，还有一个溶剂水分子。所有三个核糖氧原子都参与氢键形成，晶体堆积很大程度上由氢键或氢-杂原子相互作用（(O - H\cdots O)、(O - H\cdots N)、(N - H\cdots O)、(C - H\cdots O)和(C - H\cdots N)）决定，其中一个独立分子直接与四个相邻分子相连，另一个分子直接与六个相邻分子相连。不对称单元中的两个独立分子显示出三个弱分子内(C - H)与杂原子的接触，其中两个尽管脱氧核糖部分构象不同但非常相似。两个分子的芳环系统彼此靠近且以某种方式排列，尽管不共面。由于无法通过晶体学确定，两个分子的绝对结构是参照反应物8-溴-d-2'-脱氧腺苷假定的。
