Table 1: The crystal data, structure solution, and refinement parameters for (I).

Empirical formulaC13H14N4O6
Formula weight322.28
Temperature294 (2) K
Crystal system, space groupMonoclinic, P21
Unit cell dimensionsa = 5.147 (3) Å; b = 7.228 (5) Å c = 18.887 (1) Å; β = 92.72 (1)°
Volume701.8 (8) Å3
Z, calculated density2, 1.525 kg/m3
Absorption coefficient0.123 mm−1
F(000)336
Crystal size0.24 × 0.25 × 0.26 mm3
Theta range2.16° to 24.99°
Limiting indices
Reflections collected/unique6680/1347 (int) = 0.0176
Completeness to θ = 25°99.9%
Data/restraints/parameters1347/6/228
Goodness-of-fit on F 21.068
Final R indices I > 2σ (I) ,
R indices (all data) ,
Largest diff. peak and hole0.166 and −0.141 e·Å−3