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鹤草酚晶体属三斜晶系,空间群为PI,晶胞参数为a=9.901(3),b=11.195(4),c=11.752(4)A,α=80.74(3),α=75.66(3),γ=76.46(3)°,晶胞内分子数Z=2.用SyntexP3/R3型四圆衍射仪收集到2891个独立衍射强度.以直接法SHELXTL解出晶体结构.结构参数的修正采用了块对角矩阵最小二乘法,最后得偏离因子R=5.7％.晶胞中含有d-,l-两种对映体分子,它们彼此以I连系组成外消旋体.每分子中的两个六环分别同相邻的氧共面,其双面角为14.2°.两个六环通过碳(sp~3)桥相连,并由于形成分子内氢键O—H…O(分别为2.705A和2.745A)而限制了自由转动.
The eccrine crystal belongs to the triclinic system with the space group PI and the unit cell parameters are a = 9.901 (3), b = 11.195 (4), c = 11.752 (4) A, α = 80.74 75.66 (3), γ = 76.46 (3) °, and the number of intramolecular molecules is Z = 2. 2891 independent diffraction intensities were collected by SyntexP3 / R3 four-circle diffractometer.The crystal structure was solved by direct method SHELXTL. Of the correction using the block diagonal matrix least square method, the final deviation factor R = 5.7%. Cells contain d-, l-two enantiomers molecules, which are connected to each other to form a racemate I The two six-membered rings in the molecule are coplanar with the adjacent oxygen, respectively, and the dihedral angle is 14.2 °. Two six-rings are connected by carbon (sp ~ 3) bridges and form intramolecular hydrogen bonds O-H ... O (2.705A and 2.745A respectively), limiting freewheeling.