Crystal Structure of 2-(2-Carboxy-4-hydroxy-6-methoxyphenoxy)-3,5-dichloro-6-hydroxy-4-methylbenzoic

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The title compound,neogeodin hydrate(C17H14Cl2O8,CAS:94540-50-8),was derived from marine fungus Aspergillus terreus CRIM301.It was unequivocally characterized by IR,NMR spectroscopies,and single-crystal X-ray crystallography and tested for various biological activities.Neogeodin hydrate crystallizes in the triclinic space group P1 with a=8.1159(5),b=8.2472(4),c=14.1278(7),=81.448(2)o,=84.860(2)o,=70.400(2)o,V=880.13(8)3;Z=2.It comprises a diphenyl ether,asterric acid skeleton and dichloro substituents.The methoxyphenoxy rings of the inversely related molecules form a ribbon-like structure that is stabilized by O H O hydrogen bonds through the doubly disordered carboxyl groups and by C H O interactions,generating the same R22(8)ring motif.The chlorinated methylbenzoate rings,making mostly a right angle,link the parallel upper and lower ribbons via bifurcated O H O and C H O hydrogen bonds,yielding endless channels.The channels formed are further sustained by C H O andππinteractions.Neogeodin hydrate exhibits inhibition against superoxide anion radical formation in the xanthine/xanthine oxidase(XXO)assay,but has no aromatase inhibitory activity. The title compound, neogeodin hydrate (C17H14Cl2O8, CAS: 94540-50-8), was derived from marine fungus Aspergillus terreus CRIM301.It was unequivocally characterized by IR, NMR spectroscopies, and single-crystal X-ray crystallography and tested for various biological activities. Neogeodin hydrate crystallizes in the triclinic space group P1 with a = 8.1159 (5), b = 8.2472 (4), c = 14.1278 (7), = 81.448 (2) o, = 84.860 (2) o, = 70.400 2) o, V = 880.13 (8) 3; Z = 2.It comprises a diphenyl ether, asterric acid skeleton and dichloro substituents.The methoxyphenoxy rings of the inversely related molecules form a ribbon-like structure that is stabilized by OHO hydrogen bonds through the doubly disordered carboxyl groups and by CHO interactions, generating the same R22 (8) ring motif. The chlorinated methylbenzoate rings, making mostly a right angle, link the parallel upper and lower ribbons via bifurcated OHO and CHO hydrogen bonds, yielding endless channels The channels formed in sustained sustained by CHO andππinteractions.Ne ogeodin hydrate exhibits inhibition against superoxide anion radical formation in the xanthine / xanthine oxidase (XXO) assay, but has no aromatase inhibitory activity.
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