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. 2018 Mar 23;23(4):746. doi: 10.3390/molecules23040746

Table 1.

Crystal data of title compound 4n.

Crystal Data
C18H16N4O3 α = 118.323 (7)°
FW = 336.35 β = 91.750 (8)°
Triclinic, P1¯ γ = 104.198 (7)°
a = 9.033 (6) Å V = 800.2 (9) Å3
b = 10.136 (7) Å Z = 2
c = 10.396 (7) Å μ = 0.098 mm−1
F (000) = 352 Cryatal size (mm3): 0.38 × 0.40 × 0.45
Data Collection
Tmin = 0.9559, Tmax = 0.9642 2715 observed reflections with I > 2σ(I)
6357 measured reflections Rint = 0.031
3195 independent reflections θmin = 2.3°, θmax = 26.4°
Refinement
229 parameters R indices (all data) R1 = 0.0475, wR2 = 0.1284
Goodness-of-fit: 1.054 R indices [I > 2σ(I)] R1 = 0.0408, wR2 = 0.1212
Δρmax = 0.22 eÅ−3, Δρmin = −0.23 eÅ−3 w [P = (Fo2+ 2Fc2)/3] = 1/[σ2(Fo2) + (0.0680P)2 + 0.1590P]