首页|Crystal structure of aprocitentan Form A, C_(16)H_(14)Br_2N_6O_4S
Crystal structure of aprocitentan Form A, C_(16)H_(14)Br_2N_6O_4S
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NSTL
Cambridge Univ Press
The crystal structure of aprocitentan FormA 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) A, α = 110.4365(13), β = 92.3143(13), γ = 113.513 (2)°, V = 1,017.53(5) A~3, 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™.
aprocitentanTryvio™crystal structureRietveld refinementdensity functional theory
James A. Kaduk、Anja Dosen、Tom N. Blanton
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Department of Chemistry, Illinois Institute of Technology, Chicago, IL, USA||Department of Physics, North Central College, Naperville, IL, USA
International Centre for Diffraction Data (ICDD), Newtown Square, PA, USA
NETL
NSTL
Cambridge Univ Press
