title: Molecular structure and absolute configuration of suberogorgin.
abstract: In the present paper it is reported that the molecular structure and absolute configuration of poisonous suberogorgin are determined by using X-ray diffraction method. The crystal of suberogorgin belongs to orthogonal system with space group D4(2)-P2(1)2(1)2(1). The crystallographic parameters are: a = 16.135A, b = 13.189A, c = 12.901A, Z = 8. The initial model of the crystal structure was solved by the direct method. The refinement of the structure parameters was carried out by using the least square method and led to a final R-factor of 0.056. In accordance with the molecular structure of suberogorgin mentioned above, the solvent effect of NMR has been further discussed and the relationship between the molecular structure of suberogorgin and its toxicity has also been preliminarily investigated.
mesh_terms: D000818:Animals; D055598:Chemical Phenomena; D002621:Chemistry; D003063:Cnidaria / Q000032:analysis; D003064:Cnidarian Venoms; D012717:Sesquiterpenes
chemical_list: D003064:Cnidarian Venoms; D012717:Sesquiterpenes; C049055:suberogorgin