Palacios Rodríguez José Carlos, Mendoza Angel, Sosa Rivadeneyra Martha, Bernès Sylvain
Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, 72570 Puebla, Pue., Mexico.
Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, 72570 Puebla, Pue., Mexico.
Acta Crystallogr E Crystallogr Commun. 2023 May 23;79(Pt 6):562-566. doi: 10.1107/S2056989023004279. eCollection 2023 May 1.
The chemical formula of the title compound, 2CHN ·2CHO ·CHN·2.94CHO, was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis-(benzimidazol-2-yl)propane () and gallic acid (HGal) in ethyl acetate. The mol-ecular structure can be described as a salt (H)(Gal) co-crystallized with a mol-ecule , with a stoichiometric relation of 2:1. Moreover, large voids in the crystal are filled with ethyl acetate, the amount of which was estimated by using a solvent mask during structure refinement, affording the chemical formula (H ·Gal)··(CHO). The arrangement of components in the crystal is driven by O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds rather than by π-π or C-H⋯π inter-actions. In the crystal, mol-ecules and ions shape the boundary of cylindrical tunnels parallel to [100] (rings) and (discrete) supra-molecular motifs. These voids, which account for about 28% of the unit-cell volume, contain disordered solvent mol-ecules.
通过使1,3-双（苯并咪唑-2-基）丙烷（ ）与没食子酸（HGal）在乙酸乙酯中反应得到的单晶的X射线衍射确定了标题化合物2CHN·2CHO·CHN·2.94CHO的化学式。分子结构可描述为与分子 共结晶的盐（H）（Gal），化学计量比为2:1。此外，晶体中的大空隙填充有乙酸乙酯，其含量在结构精修期间通过使用溶剂掩膜进行估算，得到化学式（H·Gal）··（CHO）。晶体中各组分的排列是由O-H⋯O、N-H⋯O和O-H⋯N氢键驱动的，而非π-π或C-H⋯π相互作用。在晶体中，分子和离子构成了平行于[100]的圆柱形隧道的边界（环）和 （离散）超分子基序。这些空隙占单位晶胞体积的约28%，包含无序的溶剂分子。
