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- X-ray crystallograph for 3a: C18H3N3O, Mr = 294.34, crystal, 0.56 × 0.50 × 0.40 mm, monoclinic, space group P2/c, T = 296(2) K, a = 11.3070(10), b = 9.4750(10), c = 14.919(2) Å, α = 90, β = 99.340(10), γ = 90°, ν = 1577.1(3) Å3, Z = 4, λ(MoK α) = 0.71073 Å, Dc = 1.240 Mg/m3, μ = 0.082 mm−1, F(000) = 624, 3252 intensities, collected 1.83°<θ<25.00°, R1(I>2σ(I)) = 0.0381, wR2 = 0.0961, s = 1.021, largest diff. peak and hole: 0.186 and − 0.135e Å−3.