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1 results

  • Crystal structure of aprocitentan Form A, C16H14Br2N6O4S

  • James A. Kaduk, Anja Dosen, Tom N. Blanton
  • Journal:
    Powder Diffraction , First View
    Published online by Cambridge University Press:
    02 May 2025, pp. 1-7
    • Article
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  • The crystal structure of aprocitentan Form A has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Aprocitentan Form A crystallizes in space group P-1 (#2) with a = 11.7381(11), b = 10.6771(12), c = 9.6624(5) Å, α = 110.4365(13), β = 92.3143(13), γ = 113.513 (2)°, V = 1,017.53(5) Å3, and Z = 2 at 298 K. The crystal structure consists of layers of aprocitentan molecules, approximately along the 1,-7,7 plane. N–H···N hydrogen bonds link the molecules within these layers. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™.