Synthesis,Crystal Structure,Spectroscopy and Hirshfeld Analysis of 4,6-Diamino-2-cyclopropylaminopyrimidine-5-carbonitrile with Different Solvents:N,N-dimethylformamide,Methanol and Water

• 作者: GE Shu-Wang SUN Bai-Wang
• 来源期刊: 结构化学
• 年，卷（期）: 2022,（3）
• 页码范围: 277-286
• 页数: 10页
• 语种: 英文
• DOI: 10.14102/j.cnki.0254-5861.2011-3359

摘要

Three new solvates of 4,6-diamino-2-cyclopropylamino-5-pyrimidine carbonitrile(DCL):crystal 1(DCL with N,N-dimethylformamide(DMF)),crystal 2(DCL with methanol)and crystal 3(DCL with water)were synthesized and characterized by single-crystal X-ray diffraction,thermal behaviour,Hirshfeld surface and powder X-ray powder diffraction(PXRD).1H and 13C NMR spectra confirm solvent molecules existing in the crystal lattice.Crystal 1 forms a 1∶1 DCL:DMF crystal;crystal 2 gives a 1∶0.5 DCL:methanol crystal and crystal 3 gets a 1∶1.5 DCL:H2O crystal.The three crystals are all primarily stabilized by a strong N-H…N hydrogen bond-ing interaction between DCL and the solvents.The structures are stabilized by H…H,N-H…O,N-H…N and O-H…O intermolecular interactions.When crystal 2 is dried at 150℃,the new polymorph with no solvate is ob-tained.