Crystal structure of bergapten: a photomutagenic and photobiologically active furan­ocoumarin

Acta Crystallographica Section E: Crystallographic Communications

Nhu Do, Q.N.¹  Bauri, A.K.²  Foro, S.³ 

[1] Accident & Emergency Department, Franco, Vietnamese Hospital, 7-Nguyen, Luong Bang Street, HoChiMinh City, Vietnam;Bio-Organic Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;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;    [PI]-[PI] INTERACTIONS;   

DOI  :  10.1107/S2056989016011221

学科分类：数学（综合）

来源: International Union of Crystallography

【 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】

CC BY