Crystallographic and Computational Study of Purine: Caffeine Derivative

Table 1

Crystal data of the title compound.

Crystal data
Chemical formula, 𝑀𝑟	C21H26BrN7O2S, 536.519
Crystal system, space group	Monoclinic, P21/c
𝑎, 𝑏, 𝑐 (Å)	15.2634(9), 13.4692(9), 11.9761(7)
𝛽 (°)	108.825(3)
𝑉 (Å^3), 𝐷𝑥 (Mg m^−3), 𝑍	2330.4(2), 1.529, 4
𝜇 (mm^−1), temperature (K)	1.97, 298
𝜃 (°), 𝐹(000)	2.9–27.5, 1072
Refinement
Limits of Miller indices	−19≤ℎ≤19, −15≤𝑘≤17, −15≤ℓ≤15
𝑅𝐹^2>3𝜎𝐹^2, 𝑤𝑅𝐹^2	0.058, 0.106
Number of reflections,; parameters, and restraints	2675, 292, 0