摘要
(1S,3R)-樟脑酸酐由(1R,3S)-樟脑酸制得并经过元素分析、红外光谱、比旋光度和X-射线单晶衍射表征。通过晶体结构和量子化学计算的结果对该化合物中两个手性碳原子同时发生构型翻转进行了讨论。(1S,3R)-樟脑酸酐的晶体学数据:正交晶系,空间群为P2(1)2(1)2(1),a=0 64872(15)nm,b=1 1190(3)nm,c=1 3010(3)nm,V=0 9444(4)nm3,Z=4,Dc=1 282Mg·m-3,Rint=0 0555,S=1 001,I>2σ(I)data:R1=0 0454,wR2=0 0927,alldata:R1=0 0588,wR2=0 0959。
(1S,3R)-Camphoric anhydride has been synthesized via (1R,3S)-camphoric acid and characterized by IR, EA, optical rotation and X-ray single crystal diffraction techniques. The reversions in configuration of two chiral carbon atoms at the same time are discussed by means of the results of the quantum chemical calculations as well as its crystal structure. Crystal data: orthorhombic, space group, P2_12_12_1, a=(0.648 72)(15) nm, b=(1.119 0)(3) nm, c=(1.301 0)(3) nm, V=(0.944 4)(4) nm^3, Z=4, D_c=1.282 Mg·m^(-3), R_(int)=(0.055 5), S=1.001, I> 2σ(I) data: R1=(0.045 4), wR2=(0.092 7), all data: R1=(0.058 8), wR2=(0.095 9).
出处
《南京工业大学学报（自然科学版）》
CAS
2004年第4期35-39,共5页
Journal of Nanjing Tech University(Natural Science Edition)
