Hamilton J A
Carbohydr Res. 1985 Oct 1;142(1):21-37. doi: 10.1016/s0008-6215(00)90730-4.
Cyclomaltoheptaose (cycloheptaamylose) has been crystallized with 1-adamantanemethanol as the guest molecule. The complex crystallized in space group C222(1), with unit-cell dimensions a = 19.162 (13), b = 23.965 (17), and c = 32.597 (27) A. The structure was solved by rotation-translation search-methods. The cyclomaltoheptaose exists as a dimer in the crystal by means of extensive hydrogen-bonding across the secondary hydroxyl ends of two cyclomaltoheptaose molecules. The two halves of the dimer are related by a crystallographic two-fold axis. The primary hydroxyl ends of two adjacent cyclomaltoheptaose molecules are also related by a crystallographic two-fold axis, but do not directly hydrogen bond to one another. Instead, they are held in place by a strong hydrogen bond from the hydroxyl group of the 1-adamantanemethanol to a primary hydroxyl group on an adjacent cyclomaltoheptaose molecule. Other stabilizing hydrogen bonds are formed via three water molecules which are situated at the primary hydroxyl interface, and others that form parallel columns stabilizing the crystal structure. A unique feature of this complex is the presence of trapped water in the cavity at the secondary hydroxyl interface. This water is distributed over 3 disordered sites. Its presence blocks one possible site for the 1-adamantanemethanol, which, instead, binds near the primary hydroxyl end, with its hydroxyl group and part of the adamantane moiety protruding from the cyclomaltoheptaose.
环麦芽七糖（环庚糊精）已与1-金刚烷甲醇作为客体分子结晶。该配合物在空间群C222(1)中结晶，晶胞参数a = 19.162 (13)、b = 23.965 (17)和c = 32.597 (27) Å。结构通过旋转平移搜索方法解析。环麦芽七糖在晶体中以二聚体形式存在，通过两个环麦芽七糖分子仲羟基末端之间广泛的氢键作用。二聚体的两半通过一个晶体学二重轴相关。两个相邻环麦芽七糖分子的伯羟基末端也通过一个晶体学二重轴相关，但它们彼此之间不直接形成氢键。相反，它们通过1-金刚烷甲醇的羟基与相邻环麦芽七糖分子上的一个伯羟基之间的强氢键固定在位。其他稳定的氢键通过位于伯羟基界面的三个水分子形成，还有一些形成平行柱以稳定晶体结构。该配合物的一个独特特征是在仲羟基界面的空腔中存在捕获的水。这种水分布在3个无序位置。它的存在阻碍了1-金刚烷甲醇的一个可能位置，1-金刚烷甲醇反而结合在伯羟基末端附近，其羟基和部分金刚烷部分从环麦芽七糖中突出。
