Liu Shi
2000
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0
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Journal
Acta Chimica Sinica
Abstract
The X - ray crystal reflection was carried out to determine the structure of elsinochrome A (EA) , obtained by biological fermentation in laboratory as a purple - red single crystal C30H24O10: Mr = 544. 49, orthorhombic , a = 1. 2421(2)nm, b = 1. 3037(2)nm, c = 1.4927(3)nm, V = 2 .4172(7)nm3 , Dc = 1.496g/cm3, Z = 4, F(000) = 1136, μ=0.113nm-1, R =0.0347(3726 observed reflections), P212121 . Compared with the results published, an obvious configuration difference exists in the side - groups of perylenequinone ring and the two chiral carbon atoms are R - R types especially. Ab initio calculations of the EA have been investigated at STO - 3G level by two different beginning structures which are from X - ray analysis and molecular mechanics optimization respectively. The calculation results show that the EA is a new optical stereoisomer and whose great photosensitivity could be related to the chirality of EA molecules.