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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Structure of the inclusion complex of beta-cyclodextrin with 1,12-dodecanedioic acid using synchrotron radiation data; a detailed dimeric beta-cyclodextrin structure
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Structure of the inclusion complex of beta-cyclodextrin with 1,12-dodecanedioic acid using synchrotron radiation data; a detailed dimeric beta-cyclodextrin structure

机译：β-环糊精与1,12-十二烷二酸的包合物的结构，用同步辐射数据;详细的二聚体β-环糊精结构

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摘要

A detailed crystal structure study of the dimeric inclusion complex of beta-cyclodextrin (beta CD) with 1,12-dodecanedioic acid is presented [IUPAC name: beta-cyclodextrin-1,12-dodecanedioic acid (2/1)]. The structure was solved with synchrotron high-resolution data (0.65 Angstrom) at 100 K [crystal data: P1, Z = 1, a = 18.153 (7), b = 15.456 (8), c = 15.251 (4) Angstrom, alpha = 102.81 (2), beta = 113.13 (2), gamma = 99.90 (3)degrees, V = 3673 (3) Angstrom(3), R = 0.0474 for 25 134 unique reflections with I > 2 sigma(I)]. Moreover, the room-temperature structure is used for comparison [crystal data: P1, Z = 1, a = 18.220 (3), b = 15.488(3), c = 15.409(3) Angstrom, alpha = 102.903(6), beta = 113.122(5), gamma = 99.708(5)degrees, V = 3735.2 (12) Angstrom(3), R = 0.0828 for 8235 unique reflections with l > 2 sigma(I)]. Combining the high-resolution data and the low-temperature made possible the location of the disordered guest molecule, 1,12-dodecanedioic acid, inside the wide cavity of the macrocycle formed by two beta CD monomers. Moreover, almost all the H atoms of the beta CD macrocycle and many of the water molecules have been located in the low-temperature structure. Thus, for the first time, it has been possible to show in detail. up to now only given by neutron diffraction data, that two beta CD monomers self-assemble through O3 ... O3 intermolecular hydrogen bonds to form the beta CD dimer, as well as describe the hydrogen-bonding scheme between the dimer's hydroxyl groups among themselves and with water molecules in the lattice. The long guest threads through two host molecules forming a [3]pseudo-rotaxane. Its polar carboxyl groups, fully hydrated at the primary faces of the beta CD dimers, influence their packing so that those faces are exposed to the solvent. This is in contrast to the packing of the B-cyclodextrin complexes of the corresponding aliphatic monoacids, where the dimeric complexes form channels in order to isolate the terminal methyl group from the water environment of the lattice. [References: 19]
机译：提出了β-环糊精（βCD）与1,12-十二烷二酸二聚体包合物的详细晶体结构研究[IUPAC名称：β-环糊精-1,12-十二烷二酸（2/1）]。用100 K的同步加速器高分辨率数据（0.65埃）解析结构[晶体数据：P1，Z = 1，a = 18.153（7），b = 15.456（8），c = 15.251（4）埃，α = 102.81（2），β= 113.13（2），伽马= 99.90（3）度，V = 3673（3）埃（3），R = 0.0474，用于25 134个I> 2 sigma（I）的唯一反射。此外，室温结构用于比较[晶体数据：P1，Z ＝ 1，a ＝ 18.220（3），b ＝ 15.488（3），c ＝ 15.409（3）埃，α＝ 102.903（6）， β= 113.122（5），伽玛= 99.708（5）度，V = 3735.2（12）埃（3），对于l> 2 sigma（I）的8235个唯一反射，R = 0.0828]。高分辨率数据和低温相结合，使得无序的客体分子1,12-十二烷二酸在由两个βCD单体形成的大环宽腔内的定位成为可能。此外，βCD大环的几乎所有H原子和许多水分子都位于低温结构中。因此，首次可以详细显示。到目前为止，仅由中子衍射数据给出，两个βCD单体通过O3 ... O3分子间氢键自组装形成βCD二聚体，并描述了二聚体之间的氢键结构晶格中有水分子。长的客体穿过两个主体分子，形成[3]假轮烷。它的极性羧基在βCD二聚体的主要表面完全水合，影响其堆积，使这些表面暴露于溶剂中。这与相应的脂族单酸的B-环糊精配合物的堆积相反，其中二聚配合物形成通道以将末端甲基与晶格的水环境隔离。 [参考：19]

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