title: Synthesis and X-ray structure of the inclusion complex of dodecamethylcucurbit[6]uril with 1,4-dihydroxybenzene.
abstract: The synthesis, and X-ray crystal structure of the inclusion host-guest complex of dodecamethylcucurbit[6]uril (DDMeQ[6]) with 1,4-dihydroxybenzene (DHOBEN) are reported. The complex crystallizes in the space group P21/c (No.14) with a =12.2847(4), b = 12.6895(4), c = 15.1310(4) A, alpha = 74.6960(10), beta = 71.4090(10), gamma = 86.5090(10) degrees and Z = 1. A novel approach to dodecamethylcucurbit[6]uril synthesis is also described. To separate dodecamethylcucurbit[6]uril, 1,4-dihydroxybenzene is used as a guest molecule for crystallization of the fully methyl-substituted cucurbituril. The driving force for the self-assembled inclusion host-guest complex can be attributed to not only the cavity interaction of dodecamethylcucurbit[6]uril (host), but also to the hydrogen bonding between the carbonyl oxygen at the portals of the host and the hydroxy groups of the guest.
authors.affiliation: Institute of Applied Chemistry, Guizhou University, Guiyang, 550025, People's Republic of China.
authors.forename: Li-Bin
authors.initials: LB
authors.lastname: Lu
authors.forename: Yun-Qian
authors.initials: YQ
authors.lastname: Zhang
authors.forename: Qian-Jiang
authors.initials: QJ
authors.lastname: Zhu
authors.forename: Sai-Feng
authors.initials: SF
authors.lastname: Xue
authors.forename: Zhu
authors.initials: Z
authors.lastname: Tao
mesh_terms: D001952:Bridged-Ring Compounds / Q000737:chemistry*; D002621:Chemistry / Q000379:methods*; D002855:Chromatography, Thin Layer; D003460:Crystallization; D018360:Crystallography, X-Ray / Q000379:methods*; D006860:Hydrogen Bonding; D006873:Hydroquinones / Q000737:chemistry*; D007093:Imidazoles / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D011336:Probability; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils
chemical_list: D001952:Bridged-Ring Compounds; D006873:Hydroquinones; D007093:Imidazoles; C454805:cucurbit(6)uril; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils; C031927:hydroquinone