Crystallographic and Computational Study of Purine: Caffeine Derivative

Table 2

Hydrogen-bonding geometry for the structure; cg is the center of gravity of C12–C17 ring.

	Bond length (Å)			Bond angle (°)
	D–H	H⋯A	D⋯A	D–H⋯A
N3–H3⋯Br^i	0.960(4)	2.53(5)	3.334(4)	141(5)
C13–H13⋯Cg^i	0.960(3)	2.64(2)	3.439(7)	141(3)

ⁱ1−𝑋, 1/2+𝑌, and 1/2−𝑍.