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Journal of Crystallography
Table of Contents
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–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)
,
, and
.