Journal of Crystallography / 2014 / Article / Tab 1

Research Article

Crystallographic and Computational Study of Purine: Caffeine Derivative

Table 1

Crystal data of the title compound.

Crystal data
 Chemical formula, C21H26BrN7O2S, 536.519
 Crystal system, space groupMonoclinic, P21/c
, , (Å) 15.2634( ), 13.4692(9), 11.9761(7)
(°)108.825(3)
( ), (Mg m−3), 2330.4(2), 1.529, 4
(mm−1), temperature (K) 1.97, 298
(°), (000)2.9–27.5, 1072
Refinement
 Limits of Miller indices , ,
, 0.058, 0.106
 Number of reflections,
 parameters, and restraints
2675, 292, 0

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