Journal of Crystallography / 2014 / Article / Tab 2

Research Article

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–HHADAD–HA

N3–H3Bri0.960(4)2.53(5)3.334(4)141(5)
C13–H13Cgi0.960(3)2.64(2)3.439(7)141(3)

, , and .

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