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- W2104602011 abstract "Abstract Colourless single crystals were isolated as by-product during the synthesis of steroidal A-ring substituted 1,4-quinones (and epoxyquinols), as synthetic products with antibiotic and antitumor properties. Its structure was proposed by comparing IR, UV, 1H and 13C NMR spectra to the ones of quinone 2 and independently determined by an X-ray analysis, as 2β,3β-epoxyestr-5(10)-en-1,4,17-trione. Crystals belong to the monoclinic system with space group P21: a=6.767(3) A , b=7.097(5) A , c=15.748(5) A , β=97.070(5)°, V=750.6(8) A 3 , Z=2, D x =1.329 Mg m −3 , μ( Mo K α )=0.093 mm −1 . The structure was solved by direct methods and refined to a final R=0.064 for 1729 reflections with I>2σ(I). The steroidal skeleton with chiral centre at C13 possesses the S configuration defining β-orientation of O2 atom bridging C2 and C3 atoms and β-oriented methyl group bonded to C13 atom. The best plane through the ring A and epoxy ring plane form an angle of 89.6(2)°. Conformational analysis of the steroid rings are performed by calculating the ring puckering parameters and asymmetry factors. The conformation of the A ring is screw-boat 1S6, ring B half-chair 4H3, ring C chair 1C4, and the five-membered D ring is half-chair 2H1 conformation. The crystal structure is stabilised by the weak C–H⋯O hydrogen bonds and van der Waals interaction." @default.
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- W2104602011 date "2000-04-01" @default.
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- W2104602011 title "Structure and conformation of 2β,3β-epoxyestr-5(10)-en-1,4,17-trione, spectroscopic and X-ray crystallographic studies" @default.
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- W2104602011 doi "https://doi.org/10.1016/s0022-2860(99)00363-4" @default.
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