Crystal and molecular structures of datiscetin and its monohydrate isolated from <i>Datisca cannabina</i> L.

The crystal structures of the flavonoid datiscetin [3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one], C 15 H 10 O 6 , and its monohydrate, C 15 H 10 O 6 ·H 2 O, were determined by single-crystal X-ray diffraction analysis. The flavonoid was isolated from the ethyl acetate fraction of Datisca cannabina L. collected in Tashkent region, Uzbekistan. In both structures, the chromenone ring system and the phenyl ring form nearly the same dihedral angles (38.3 and 38.7° for the anhydrate and monohydrate, respectively). In addition, in both structures, the molecules stack through π–π interactions along the shortest translation axis of the unit cell [3.7601 (1) and 3.9274 (5) Å, respectively], resulting in the formation of needle-shaped single crystals.

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