Crystal structure of bergapten: a photomutagenic and photobiologically active furanocoumarin

The title compound, C 12 H 8 O 4 , is a furanocoumarin [systematic name: 4-methoxy-7 H -furo[3,2- g ]chromen-7-one], which was isolated from the Indian herb T. stictocarpum . The molecule is almost planar with an r.m.s. deviation of 0.024 Å for the hetero atoms of the fused-ring system. In the cryst...

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Published inActa crystallographica. Section E, Crystallographic communications Vol. 72; no. 8; pp. 1194 - 1196
Main Authors Bauri, A. K., Foro, Sabine, Nhu Do, Quynh Nguyen
Format Journal Article
LanguageEnglish
Published International Union of Crystallography 01.08.2016
Subjects
bergapten
crystal structure
C—H...O hydrogen bonds
furanocoumarin
photobiological activity
psoralen
T. stictocarpum
π–π interactions
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Summary:The title compound, C 12 H 8 O 4 , is a furanocoumarin [systematic name: 4-methoxy-7 H -furo[3,2- g ]chromen-7-one], which was isolated from the Indian herb T. stictocarpum . The molecule is almost planar with an r.m.s. deviation of 0.024 Å for the hetero atoms of the fused-ring system. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a three-dimensional framework. There are offset π–π interactions present involving the coumarin moieties stacking along the a -axis direction [shortest inter-centroid distance = 3.717 (3) Å].
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989016011221