Quantitative Crystal Structure Analysis of (E)-1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine

Table 5

PIXEL interaction energies (in kcal/mol) between molecular pairs related by a symmetry operation and the associated intermolecular interactions in the crystal.

Number	Symmetry	Centroid; distance	𝐸Coul	𝐸Pol	𝐸Disp	𝐸Rep	𝐸Tot	DFT-Disp/B97-D; aug-cc-pVTZ	Involved interactions
A	−𝑥+2, −𝑦, −𝑧+1	7.086	−9.1	−2.1	−9.1	5.6	−14.7	−15.9	C6–H6C⋯O1 C4–H4B⋯O2; N4⋯C5
B	−𝑥+2, −𝑦+1, −𝑧+2	5.749	−5.4	−2.5	−12.0	8.2	−11.7	−10.0	Cg1⋯Cg1
C	𝑥+1, 𝑦, 𝑧	7.242	−10.6	−3.0	−4.2	6.7	−11.2	−10.5	C2–H2⋯O1; C4–H4A⋯O1; C6–H6C⋯O2
D	−𝑥+2, −𝑦+1, −𝑧+1	6.768	−4.4	−1.7	−6.3	2.7	−9.7	−9.6	C6–H6A⋯O2
E	−𝑥+2, −𝑦, −𝑧+2	5.371	−4.6	−2.6	−10.5	8.3	−9.4	−10.3	C4–H4B⋯Cg1
F	𝑥, 𝑦, 𝑧−1	9.268	−4.7	−3.0	−5.4	6.8	−6.2	−4.5	N5–H5⋯N1; C6–H6B⋯N1
G	−𝑥+1, −𝑦+1, −𝑧+2	6.612	−0.7	−1.5	−7.0	6.7	−2.4	−0.3	Cl1⋯O1