Journal of Crystallography / 2014 / Article / Tab 3

Research Article

Crystallographic and Computational Study of Purine: Caffeine Derivative

Table 3

Selected geometrical values of the experimentally and molecular mechanics obtained structures of the compound.

Angles (°)Exp.M.M.Bond length (Å)Exp.M.M.

C9–S1–C1089.47(13)89.43S1–C91.715(3)1.810
C6–N7–C8104.6(2)103.15N7–C61.410(3)1.436
C1–N4–C8102.1(2)102.82O1–C31.216(3)1.212
C1–N5–C2119.4(2)118.81N1–C181.493(3)1.489
C9–N1–C11112.1(2)111.37S1–C101.723(3)1.809
N1–C18–C19111.6(2)115.07C6–C31.415(4)1.355
C10–C11–C12–C1362.4(6)5.38N3–N21.396(3)1.354
N5–C1–C6–N7179.2(7)179.03C17–C121.394(4)1.349
C10–C11–N1–C18170.1(7)104.36C2–O21.230(3)1.210
C11–C12–C13–C14179.0(8)179.76N6–C51.458(4)1.452
C11–C12–C17–C16179.6(9)179.74C19–C201.531(4)1.538

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