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Crystal structure of bergapten: a photomutagenic and photobiologically active furan-ocoumarin.

ABSTRACT: The title compound, C12H8O4, is a furan-ocoumarin [systematic name: 4-meth-oxy-7H-furo[3,2-g]chromen-7-one], which was isolated from the Indian herb T. stictocarpum. The mol-ecule 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, mol-ecules are linked by C-H?O hydrogen bonds, forming a three-dimensional framework. There are offset ?-? inter-actions present involving the coumarin moieties stacking along the a-axis direction [shortest inter-centroid distance = 3.717?(3)?Å].

SUBMITTER: Bauri AK

PROVIDER: S-EPMC4971871 | biostudies-other | 2016 Aug

REPOSITORIES: biostudies-other

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Crystal structure of bergapten: a photomutagenic and photobiologically active furan-ocoumarin.

Bauri A K AK Foro Sabine S Nhu Do Quynh Nguyen QN

Acta crystallographica. Section E, Crystallographic communications 20160722 Pt 8

The title compound, C12H8O4, is a furan-ocoumarin [systematic name: 4-meth-oxy-7H-furo[3,2-g]chromen-7-one], which was isolated from the Indian herb T. stictocarpum. The mol-ecule 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, mol-ecules are linked by C-H⋯O hydrogen bonds, forming a three-dimensional framework. There are offset π-π inter-actions present involving the coumarin moieties stacking along the a-axis direction [shorte ...[more]

PMID: 27536412

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