Rivera Augusto, Ríos-Motta Jaime, Bolte Michael
Universidad Nacional de Colombia, Sede Bogotá, Facultad de Ciencias, Departamento de Química, Cra 30 No. 45-03, Bogotá, Código Postal 111321, Colombia.
Institut für Anorganische Chemie, J. W. Goethe-Universität Frankfurt, Max-von Laue-Str. 7, 60438 Frankfurt/Main, Germany.
Acta Crystallogr E Crystallogr Commun. 2022 Jun 28;78(Pt 7):742-745. doi: 10.1107/S2056989022006508. eCollection 2022 Jul 1.
The redetermined structure of 2-(2-hy-droxy-phen-yl)-1,3-bis-(4-meth-oxy-benz-yl)-1,3-diazinan-5-ol, CHNO, at 173 K has ortho-rhom-bic () symmetry. It was previously described by Bolte [ Private Communication (refcode EWICEV). CCDC, Cambridge, England]. The title compound resulted from the condensation reaction between 1,3-bis-{[(4-meth-oxy-phen-yl)meth-yl]amino}-propan-2-ol and 2-hy-droxy-benzaldehyde in CHOH. The structure exhibits disorder. One of the 4-meth-oxy-benzyl groups, the hy-droxy group bonded to the 1,3-diazinan ring, and the methyl group of the meth-oxy residue are disordered over two orientations, with occupancies of 0.807 (3)/0.193 (3), 0.642 (5)/0.358 (5), and 0.82 (4)/0.18 (4), respectively. The dihedral angles between the mean planes of the central 1,3-diazinan-5-ol and the 4-meth-oxy-phenyl rings (both occupancy components of the disordered ring) are 88.65 (13), 85.79 (14) and 83.4 (7)°. The crystal packing is sustained by C-H⋯O and O-H⋯π inter-actions, giving rise to infinite chains running along the axis direction.
2-(2-羟基苯基)-1,3-双(4-甲氧基苄基)-1,3-二氮杂环庚烷-5-醇（CHNO）在173 K时重新测定的结构具有正交（）对称性。它之前由博尔特描述过[私人通信（参考代码EWICEV）。英国剑桥晶体学数据中心]。标题化合物是由1,3-双-{[(4-甲氧基苯基)甲基]氨基}-丙-2-醇与2-羟基苯甲醛在CHOH中发生缩合反应生成的。该结构存在无序现象。其中一个4-甲氧基苄基、与1,3-二氮杂环庚烷环相连的羟基以及甲氧基残基的甲基在两种取向上无序，占有率分别为0.807 (3)/0.193 (3)、0.642 (5)/0.358 (5)和0.82 (4)/0.18 (4)。中心1,3-二氮杂环庚烷-5-醇的平均平面与4-甲氧基苯环（无序环的两个占有率成分）之间的二面角分别为88.65 (13)°、85.79 (14)°和83.4 (7)°。晶体堆积通过C-H⋯O和O-H⋯π相互作用得以维持，从而形成沿轴方向延伸的无限链。
