Abstract
X‐ray diffraction was used to confirm the geometry oftrans‐1,4‐bis(4‐amidinophenoxy)‐2‐butene dihydrochloride dihydrate (trans‐butenamidine).trans‐Butenamidine is a semirigid analogue of pentamidine that has demonstrated good anti‐Pneumocystis cariniiactivity in rats. Molecular modeling studies revealed that unlike pentamidine or propamidine,trans‐butenamidine does not discriminate between AT and TA sequences in its binding to the minor groove of DNA. Crystal data: [C18H22N4O22+][Cl−]2[H2O]2, triclinic space group,P1,a= 9.443(1) Å,b= 11.400(1) Å,c= 11.919(1) Å, α = 62.19(1)°, β = 81.10(1)°, γ = 72.19(1)°,V= 1080.3(3) Å3,Z= 2,R= 0.054 for 1149 observed reflections withI> 3σ(I).
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