3, 22-二羟基何伯烷的单晶结构及波谱学数据
姜垒,付阳,郭文文,郑果,王强

Nuclear Magnetic Resonance Assignment and Crystal Structure of 3, 22-Dihydroxyhopane
Lei JIANG,Yang FU,Wen-wen GUO,Guo ZHENG,Qiang WANG
表1 化合物2的单晶数据
Table 1 Crystallographic data and structure refinement details of compound 2
分子式(Formula) C30H52O2
分子量(Formula weight) 444.73
温度(Temperature) 293(2) K
λ (Cu K) 1.54178 Å
晶系(Crystal system) 单斜晶系(Monoclinic)
空间群(Space group) C2
晶胞参数(Unit cell dimensions) a=32.6725(12) Å, α=90°
b=7.3866(2) Å, β=96.463(3)°
c=11.0375(3) Å, γ=90°
体积(Volume) 2646.85(14) Å3
晶胞中最小不对称单元个数Z 4
计算密度(Calculated Density) 1.166 g·cm-3
Reflections collected /unique 6531/4142
吸收系数(Absorption coefficient) 0.551 mm-1
F(000) 1036
θ 4.03° ~76.40°
拟合优度(GOF) 1.075
最终R指数(I > 2sigma(I))* R1=0.0769, wR2=0.2114