Crystal water as the mol­ecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexa­hydrate

Vella-Zarb L.; Baisch U.

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Crystal water as the molecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexahydrate

机译：结晶水作为获得不同共晶比的分子胶：没食子酸三咖啡因六水合物

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The crystal structure of the hexahydrate co-crystal of gallic acid and caffeine, C7H6O5·3C8H10N4O2·6H2O or GAL3CAF·6H2O, is a remarkable example of the importance of hydrate water acting as structural glue to facilitate the crystallization of two components of different stoichiometries and thus to compensate an imbalance of hydrogen-bond donors and acceptors. The water molecules provide the additional hydrogen bonds required to form a crystalline solid. Whereas the majority of hydrogen bonds forming the intermolecular network between gallic acid and caffeine are formed by crystal water, only one direct classical hydrogen bond between two molecules is formed between the carboxylic oxygen of gallic acid and the carbonyl oxygen of caffeine with d(D⋯A) = 2.672 (2) Å. All other hydrogen bonds either involve crystal water or utilize protonated carbon atoms as donors.

机译：没食子酸和咖啡因的六水合物共晶体C7H6O5·3C8H10N4O2·6H2O或GAL3CAF·6H2O的晶体结构是水合物水作为结构胶以促进不同化学计量比的两种成分结晶的重要例子。从而补偿氢键供体和受体的不平衡。水分子提供形成结晶固体所需的额外氢键。形成没食子酸和咖啡因的分子间网络的大多数氢键是由结晶水形成的，而没食子酸的羧酸氧和咖啡因的具有d（D⋯）的羰基氧之间仅形成两个分子之间的一个直接经典氢键。 A）＝ 2.672（2）。所有其他氢键都涉及结晶水或利用质子化的碳原子作为供体。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2018年第4期|共4页
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Vella-Zarb L.; Baisch U.;
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中图分类晶体学;
关键词
CRYSTAL STRUCTUREORGANIC CO-CRYSTALHYDRATEGALLIC ACIDCAFFEINE;

机译：晶体结构有机共晶体藻酸咖啡因;

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6. Crystal water as the molecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexahydrate [O] . L. Vella-Zarb, U. Baisch 2018

机译：结晶水作为获得不同共晶比的分子胶：以没食子酸三咖啡因六水合物为例
7. Crystal water as the molecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexahydrate [O] . L. Vella-Zarb, U. Baisch 2018

机译：作为用于获得不同共晶比率的分子胶水的晶体水：无碱酸Tris-咖啡因六水合物的情况

Crystal water as the mol­ecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexa­hydrate

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Crystal water as the molecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexahydrate