Crystal structure of bergapten: a photomutagenic and photobiologically active furanocoumarin

Acta Crystallographica Section E: Crystallographic Communications

卷:72

Quynh Nguyen Nhu Do¹  A. K. Bauri²  Sabine Foro³ 

[1] Accident & Emergency Department, Franco, Vietnamese Hospital, 7-Nguyen, Luong Bang Street, HoChiMinh City, Vietnam;

[2] Bio-Organic Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;

[3] Institute of Materials Science, Darmstadt University of Technology, Alarich-Weiss-Strasse 2, D-64287 Darmstadt, Germany;

关键词: crystal structure;    bergapten;    T. stictocarpum;    psoralen;    furanocoumarin;    photobiological activity;    C—H...O hydrogen bonds;    π–π interactions;   

DOI  :  10.1107/S2056989016011221

来源: DOAJ

【 摘 要 】

The title compound, C12H8O4, is a furanocoumarin [systematic name: 4-methoxy-7H-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].

【 授权许可】

Unknown