Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Synthesis and structure of clozapine N-oxide hemi(hydrochloride): an infinite hydrogen-bonded poly[n]catenane
Acta Crystallographica Section E Crystallographic Communications ( IF 0.5 ) Pub Date : 2022-09-27 , DOI: 10.1107/s2056989022009306 Phillip L van der Peet 1 , Rohan D Joyce 2 , Holger Ott 3 , Sebastian M Marcuccio 2 , Jonathan M White 1 , Spencer J Williams 1
Acta Crystallographica Section E Crystallographic Communications ( IF 0.5 ) Pub Date : 2022-09-27 , DOI: 10.1107/s2056989022009306 Phillip L van der Peet 1 , Rohan D Joyce 2 , Holger Ott 3 , Sebastian M Marcuccio 2 , Jonathan M White 1 , Spencer J Williams 1
Affiliation
The structure of the title compound, 2C18 H19 ClN4 O·HCl or (CNO)2 ·HCl (C36 H39 Cl3 N8 O2 ), at 100 K has tetragonal (I 4/m ) symmetry. The dihedral angle between the benzene rings of the fused ring system of the CNO molecule is 40.08 (6)° and the equivalent angle between the seven-membered ring and its pendant N -oxide ring is 31.14 (7)°. The structure contains a very strong, symmetrical O—H...O hydrogen bond [O...O = 2.434 (2) Å] between two equivalent R 3 N+ —O− moieties, which share a proton lying on a crystallographic twofold rotation axis. These units then form a (CNO)4 ·(HCl)2 ring by way of two equivalent N—H...Cl hydrogen bonds (Cl− site symmetry m ). These rings are catenated into infinite chains propagating along the c -axis direction by way of shape complementarity and directional C—H...N and C—H...π interactions.
中文翻译:
氯氮平N-氧化物半盐酸盐的合成与结构:无限氢键聚[n]链烯
标题化合物的结构,2C18 H19 号 氯氮4 O·HCl或(CNO)2 ·HCl(C36 H39 氯3 氮8 氧2 ),在 100 K 时有四方晶系 (我 4/米 )对称性。CNO分子稠环系苯环之间的二面角为40.08(6)°,七元环与其侧链之间的当量角氮 -氧化环为31.14(7)°。该结构在两个等价分子之间包含非常强、对称的 O—H...O 氢键 [O...O = 2.434 (2) Å]右 3 氮+ —O- 部分,它们共享位于晶体双重旋转轴上的质子。然后这些单位组成一个(CNO)4 ·(盐酸)2 环通过两个等价的NH…Cl氢键(Cl- 位点对称性米 )。这些环被连接成无限的链,沿着环传播C -轴方向通过形状互补和方向性 C—H...N 和 C—H...π 相互作用。
更新日期:2022-09-27
中文翻译:
氯氮平N-氧化物半盐酸盐的合成与结构:无限氢键聚[n]链烯
标题化合物的结构,2C