Braun Doris E, Gelbrich Thomas, Kahlenberg Volker, Griesser Ulrich J
Institute of Pharmacy, University of Innsbruck, Innrain 52c, 6020 Innsbruck, Austria.
Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52, 6020 Innsbruck, Austria.
CrystEngComm. 2015 Mar 28;17(12):2504-2516. doi: 10.1039/C5CE00118H.
Polymorphs of 4-aminoquinaldine () have been predicted in silico and experimentally identified and characterised. The two metastable forms, (anhydrate) and , crystallise in the trigonal space group [Formula: see text] and are less densely packed than the thermodynamically most stable phase (2 ). can crystallise and exist both, as a solvent inclusion compound and as an unsolvated phase. The third polymorph, , is exclusively obtained by desolvation of a carbon tetrachloride solvate. Theoretical calculations correctly estimated the experimental 0K stability order, confirmed that can exist without solvents, gave access to the structure, and identified that there exists a subtle balance between close packing and number of hydrogen bonding interactions in the solid state of anhydrous . Furthermore, the prevalence of void space and solvent inclusion in [Formula: see text] structures is discussed.
已通过计算机模拟预测并通过实验鉴定和表征了4-氨基喹哪啶（）的多晶型物。两种亚稳形式，（无水物）和，结晶于三方空间群[公式：见正文]，且堆积密度低于热力学上最稳定的相（2）。可以作为溶剂包合物和非溶剂化相结晶并存在。第三种多晶型物，仅通过四氯化碳溶剂化物的去溶剂化获得。理论计算正确估计了实验0K稳定性顺序，证实可以在无溶剂的情况下存在，得到了结构，并确定在无水的固态中紧密堆积和氢键相互作用数量之间存在微妙的平衡。此外，还讨论了[公式：见正文]结构中空隙空间和溶剂包合的普遍性。
