Citation: Shu-Wang GE, Bai-Wang SUN. Synthesis, Crystal Structure, Spectroscopy and Hirshfeld Analysis of 4, 6-Diamino-2-cyclopropylaminopyrimidine-5-carbonitrile with Different Solvents: N, N-dimethylformamide, Methanol and Water[J]. Chinese Journal of Structural Chemistry, ;2022, 41(3): 220327. doi: 10.14102/j.cnki.0254-5861.2011-3359 shu

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

Shu-Wang GE ,
Bai-Wang SUN ^,

School of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, China

Author Bio: Ge Shu-Wang. E-mail: geshuwang1@126.com
Corresponding author: Bai-Wang SUN, chmsunbw@seu.edu.cn
Received Date: 9 September 2021
Accepted Date: 18 November 2021

Fund Project: the National Natural Science Foundation of China 21371031the National Natural Science Foundation of China 21628101

Figures(11)

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 bonding 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 obtained.
- dicyclanil,
- crystal,
- spectroscopy,
- Hirshfeld surfaces
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