Ueber die Kristallstruktur und die Absolute Konfiguration des (+)-Chelidonin-p-brombenzoats

Article abstract of DOI:10.1107/S0567740881007917

The crystal structure and absolute configuration of (+)-chelidonine p-bromobenzoate (C27H22BrNO6, M_r=536.36) has been determined.The compound crystallizes in te triclinic space group P1 with a=14.257(5), b=9.656(4), c=10.218(5) Angstroem, α=116.90(3), β=111.27(3), γ=88.27(2) deg, V=1153.8 Angstroem³, F(000)=548, D_m=1.537, D_x=1.544 Mg m^-3.The structure was refined to R=0.055 for 3557 observed reflections.By the use of the anomalousdispersion effect of the Br atom, the absolute configuration was found to be 11S, 13R, 14S.The crystal structure confirms the relative configuration assigned earlier by chemical studies.The two independent molecules in the asymmetric unit have only minor differences in their conformations.