Crystal structure and X-ray powder diffraction data for two solid-state forms of topiroxostat

X-ray powder diffraction data, unit-cell parameters, and space group for the topiroxostat form II, C 13 H 8 N 6 , are reported [ a = 7.344(9) Å, b = 12.946(7) Å, c = 12.133(5) Å, β = 96.99(3)°, V = 1145.2(4) Å 3 , Z = 4, and space group P 2 1 / c ]. The topiroxostat monohydrate, C 13 H 8 N 6 ·H 2 O, crystallized in a triclinic system and unit-cell parameters are also reported [ a = 7.422(9) Å, b = 8.552(1) Å, c = 11.193(5) Å, α = 74.85(1)°, β = 81.17(1)°, γ = 66.29(1)°, V = 627.0(6) Å 3 , Z = 2, and space group P- 1]. In each case, all measured lines were indexed and are consistent with the corresponding space group. The single-crystal data of two solid-state forms of topiroxostat are also reported, respectively [ a = 7.346(2) Å, b = 12.955(2) Å, c = 12.130(7) Å, β = 96.91(6)°, V = 1146.1(3) Å 3 , Z = 4, and space group P 2 1 / c ] and [ a = 7.418(6) Å, b = 8.532(8) Å, c = 11.183(9) Å, α = 74.807(1) °, β = 81.13(1)°, γ = 66.32(1) °, V = 624.7(6) Å 3 , Z = 2, and space group P -1]. The experimental powder diffraction pattern has been well matched with the simulated pattern derived from the single-crystal data.