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Journal Article

Crystal structure of 8-(4-methyl­phen­yl)-2′-de­oxy­adenosine hemihydrate


Borozdina,  Y
Research Group MR Neuroimaging Agents, Max Planck Institute for Biological Cybernetics, Max Planck Society;
Max Planck Institute for Biological Cybernetics, Max Planck Society;

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Ardhapure, A., Sanghvi, Y., Borozdina, Y., Kapdi, A., & Schulzke, C. (2018). Crystal structure of 8-(4-methyl­phen­yl)-2′-de­oxy­adenosine hemihydrate. Acta Crystallographica Section E: Crystallographic Communications, 74(1), 1-5. doi:10.1107/S2056989017017212.

Cite as: http://hdl.handle.net/21.11116/0000-0001-7D2B-4
In the asymmetric unit, equalling the unit cell (triclinic, P1, Z = 1), two mol­ecules of the title compound, 8-(4-methyl­phen­yl)-D-2′-de­oxy­adenosine, C17H19N5O3, are present, with distinct conformations of the two sugar moieties, together with one solvent water mol­ecule. All three ribose O atoms are involved in hydrogen bonding and the crystal packing is largely determined by hydrogen-bonding or hydrogen–heteroatom inter­actions (O—H...O, O—H...N, N—H...O, C—H...O and C—H...N) with one independent mol­ecule directly linked to four neighbouring mol­ecules and the other mol­ecule directly linked to six neighbouring mol­ecules. The two independent mol­ecules of the asymmetric unit display three weak intra­molecular 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 mol­ecules are in proximity to each other and somehow aligned, though not coplanar. The absolute structures of the two mol­ecules were assumed with reference to the reactant 8-bromo-D-2′-de­oxy­adenosine as they could not be determined crystallographically.