Turgunov Kambarali K, Zhurakulov Sherzod N, Englert Ulli, Vinogradova Valentina I, Tashkhodjaev Bakhodir
S. Yunusov Institute of Chemistry of Plant Substances, Academy of Science of Uzbekistan, Mirzo Ulugbek Str. 77, Tashkent 100170, Uzbekistan.
Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany.
Acta Crystallogr C Struct Chem. 2016 Aug 1;72(Pt 8):607-11. doi: 10.1107/S2053229616010792. Epub 2016 Jul 11.
Natural and synthetic isoquinoline alkaloids display a wide variety of potent biological activities. The title 1-aryl-2-hydroxyethyl-1,2,3,4-tetrahydroisoquinoline, C19H23NO4, crystallizes with two molecules in the asymmetric unit related by pseudo-translation but differing only slightly in conformation. The pseudosymmetry is also reflected in the diffraction pattern. The subset of reflections corresponding to the smaller cell and average structure are on average twice as intense as those subtending the larger cell. Tentative refinement in the subcell leads to a disordered structural model with satisfactory agreement factors and, after appropriate use of restraints, acceptable molecular geometry but significantly larger and more anisotropic displacement parameters. In the correct unit cell, the independent molecules differ with respect to the orientation of the hydroxyethyl group. Intramolecular hydrogen bonding occurs between the hydroxyphenyl group and the N atom.
天然和合成异喹啉生物碱具有多种强大的生物活性。标题化合物1-芳基-2-羟乙基-1,2,3,4-四氢异喹啉（C19H23NO4）在不对称单元中以两个分子结晶，这两个分子通过伪平移相关，但构象仅略有不同。伪对称性也反映在衍射图中。对应于较小晶胞和平均结构的反射子集的强度平均是对应于较大晶胞的反射子集的两倍。在子晶胞中进行初步精修得到一个无序的结构模型，其吻合因子令人满意，并且在适当使用约束条件后，分子几何结构可以接受，但位移参数明显更大且更具各向异性。在正确的晶胞中，独立分子在羟乙基的取向上有所不同。分子内氢键发生在羟苯基和N原子之间。
