Synthesis and Molecular Structure of a C-iso-Butyl-cavitand Bowl with Trimethyl and Methylol Groups  

作　　者：LIUShu-Qun YAOWen-Rui ZHANGQian-Feng 

机构地区：[1]DepartmentofAppliedChemistry,SchoolofChemicalEngineeringandChemistry,AnhuiUniversityofTechnology,Maanshan,Anhui243002,China

出　　处：《Chinese Journal of Structural Chemistry》2005年第4期444-448,共5页结构化学（英文）

基　　金：This project was supported by the Key Scientific Research Foundation of State Education Ministry of China (No. 204067)

摘　　要：A C-iso-butyl-cavitand bowl with trimethyl and methylol groups was isolated from the acetoxymethyl hydrolysis of mono-methylbromo-cavitand in THF. The molecular structure of the present cavitand compound was determined by single-crystal X-ray diffraction. The compound (C56H70N2O9) crystallizes in orthorhombic, space group Pnma with a = 19.5060(15), b = 19.8136(15), c = 12.9508(10) ?, V = 5005.3(7) ?3, Z = 4, Mr = 915.14, Dc = 1.214 g/cm3, F(000) = 1968, μ = 0.081 mm?1, S = 1.012, the final R = 0.0789 and wR = 0.1488 for 2298 observed reflections with I > 2σ(I) and 322 variable parameters. The structure exhibits a rigid bowl-cavity with an available functional hydroxyl group. The bowl of cavitand contains a CH3CN solvent molecule, and the depth of the bowl-shaped cavity is ca. 2.42 ?.A C-iso-butyl-cavitand bowl with trimethyl and methylol groups was isolated from the acetoxymethyl hydrolysis of mono-methylbromo-cavitand in THF. The molecular structure of the present cavitand compound was determined by single-crystal X-ray diffraction. The compound (C56H70N2O9) crystallizes in orthorhombic, space group Pnma with a = 19.5060(15), b = 19.8136(15), c = 12.9508(10) ?, V = 5005.3(7) ?3, Z = 4, Mr = 915.14, Dc = 1.214 g/cm3, F(000) = 1968, μ = 0.081 mm?1, S = 1.012, the final R = 0.0789 and wR = 0.1488 for 2298 observed reflections with I > 2σ(I) and 322 variable parameters. The structure exhibits a rigid bowl-cavity with an available functional hydroxyl group. The bowl of cavitand contains a CH3CN solvent molecule, and the depth of the bowl-shaped cavity is ca. 2.42 ?.

关 键 词：structure RESORCINARENE CAVITAND supramolecular chemistr 

分 类 号：O629.7[理学—有机化学]