Structural and computational insights into two trimethylenedipyridine co-crystals: Inputs from X-ray diffraction, Hirshfeld surface, PIXEL, QTAIM and NCI plots

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Approach of a New Pyrazolo[3,4-g]isoquinoline Derivative as Potent against Leucine-Rich Repeat Kinase 2 (LRRK2)

“…This indicates that these contacts represent weak attractive interactions at best and so likely contribute little to the lattice energy of the crystal. Note also that there are no specific N•••H interactions listed in Table 1 and the shortest contact identified by PLATON CALCALL 70 1).…”

“…This indicates that these contacts represent weak attractive interactions at best and so likely contribute little to the lattice energy of the crystal. Note also that there are no specific N···H interactions listed in Table 1 and the shortest contact identified by PLATON CALCALL ( 70 ) is C23–H23C···N5 i (symmetry code: (i) 1/2 – x , 1/2 + y , 1/2 – z ) with N···H = 2.81 Å, which is 0.06 Å greater than the sum of the van der Waals radii. Figure 5 b is interesting in that the “spikes” vary significantly in sharpness and the whole pattern is not fully symmetric.…”

“…Detailed descriptions of these surfaces and their interpretation have been published. ,,− Accordingly, the HS of 5 shows that intermolecular hydrogen bonds play more important roles in the crystal packing than C–H···π­(ring) interactions.…”