A Z %26apos;=6 crystal structure of (E)-N,N %26apos;-dicyclohexylacetamidine

作者：Krasnopolski Michael; Seidel Ruediger W^*; Goddard Richard; Breidung Juergen; Winter Manuela V; Devi Anjana; Fischer Roland A

来源：Journal of Molecular Structure, 2013, 1031: 239-245.

DOI：10.1016/j.molstruc.2012.10.003

• Acetamidine
• Crystal structure
• Hydrogen bonding
• DFT calculations
• IR spectroscopy
• Thermal analysis

The crystal and molecular structure of (E)-N,N%26apos;-dicyclohexylacetamidine (1) is described. Crystalline material of 1 was obtained by sublimation. Single-crystal X-ray analysis revealed a centrosymmetric triclinic structure (space group P (1) over tilde) with six molecules in the asymmetric unit (Z%26apos; = 6). The six crystallographically distinct molecules all exhibit an E-syn structure, but differ in the orientation of the cyclohexyl groups about the central acetamidine moiety. In the crystal, the molecules form polymeric helices via N-H center dot center dot center dot N hydrogen bonds. The crystal structure comprises two crystallographically distinct helices of opposite handedness (P and M form). The characterisation of 1 in the solid-state is augmented by powder X-ray diffraction, infrared spectroscopy and thermal analysis. Density functional theory (DFT) structure optimisation and frequency calculation were performed at the B3LYP/cc-pVTZ level. The DFT results for the isolated molecule are compared with the experimental results for the solid-state.

• 出版日期2013-1-16