3, 22-二羟基何伯烷的单晶结构及波谱学数据
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姜垒,付阳,郭文文,郑果,王强
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Nuclear Magnetic Resonance Assignment and Crystal Structure of 3, 22-Dihydroxyhopane
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Lei JIANG,Yang FU,Wen-wen GUO,Guo ZHENG,Qiang WANG
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表1 化合物2的单晶数据
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Table 1 Crystallographic data and structure refinement details of compound 2
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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 |
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