Crystal Structures of Two Compounds from a Rapid and One-pot Synthesis Method  

作　　者：周宝晗 徐保明 严伯承 马丽 陈坤 华云涛 

机构地区：[1]School of Materials and Chemical Engineering, Hubei University of Technology

出　　处：《Chinese Journal of Structural Chemistry》2017年第3期409-415,共7页结构化学（英文）

基　　金：Supported by Hubei University of Technology,Science and Technology Department of Hubei Province(No.2012FFB00706);National Natural Science Foundation of China(No.21272086)

摘　　要：Compounds 1 （C17H22N2,Mr =254.37） and 2 （C13H16N2,Mr=200.28） have been synthesized and their crystal structures were determined by single-crystal X-ray diffraction.Crystal 1 belongs to triclinic,space group P（1） with a =6.524（2）,b =8.987（3）,c =12.746（5） A,α =95.220（7）,β =90.055（6）,γ =104.431（6）°,V =720.5（4） A^3,Z =2,Dc =1.173 g/cm^3,μ（MoKα） =0.069 mm1,F（000） =276,R =0.0578 and wR =0.1221 for 1487 observed reflections Ⅰ 〉 2o（Ⅰ）.Crystal 2 is of tetragonal system,space group Ⅰ41/a with a =20.763（10）,b =20.763（10）,c =11.427（6） A,V=4926（4） A3,Z =16,Dc =1.080 g/cm^3,μ（MoKα） =0.065 mm-1,F（000） =1728,R =0.0581 and wR =0.1288 for 1408 observed reflections with Ⅰ 〉 2σ（Ⅰ）.Although the two compounds are similar with the same pyrazole and benzene ring units,X-ray analysis reveals that their structures are completely different maybe caused by steric effects.Compounds 1 （C17H22N2,Mr =254.37） and 2 （C13H16N2,Mr=200.28） have been synthesized and their crystal structures were determined by single-crystal X-ray diffraction.Crystal 1 belongs to triclinic,space group P（1） with a =6.524（2）,b =8.987（3）,c =12.746（5） A,α =95.220（7）,β =90.055（6）,γ =104.431（6）°,V =720.5（4） A^3,Z =2,Dc =1.173 g/cm^3,μ（MoKα） =0.069 mm1,F（000） =276,R =0.0578 and wR =0.1221 for 1487 observed reflections Ⅰ 〉 2o（Ⅰ）.Crystal 2 is of tetragonal system,space group Ⅰ41/a with a =20.763（10）,b =20.763（10）,c =11.427（6） A,V=4926（4） A3,Z =16,Dc =1.080 g/cm^3,μ（MoKα） =0.065 mm-1,F（000） =1728,R =0.0581 and wR =0.1288 for 1408 observed reflections with Ⅰ 〉 2σ（Ⅰ）.Although the two compounds are similar with the same pyrazole and benzene ring units,X-ray analysis reveals that their structures are completely different maybe caused by steric effects.

关 键 词：pyrazole crystal structures one-pot synthesis steric effects 

分 类 号：O626.21[理学—有机化学]