Redetermination of ethyl (3a-cis)-3a,8b-dihydr-oxy-2-methyl-4-oxo-3a,8b-dihydro-4H-indeno[1,2-b]furan-3-carboxyl-ate monohydrate.

ABSTRACT: The crystal structure of the title compound, C(15)H(14)O(6)·H(2)O, has been redetermined from single-crystal X-ray data. The structure was originally determined by Peet et al. [J. Heterocycl. Chem. (1995), 32, 33-41] but the atomic coordinates were not reported or deposited in the Cambridge Structural Database. The ethyl substituent is disordered over two sites with refined occupancies of 0.815?(6) and 0.185?(6). The indeno group is almost planar [maximum deviation 0.0922?(14)?Å] and makes an angle of 68.81?(4)° with the furan ring. The fused ring molecules are assembled in pairs by intermolecular O-H?O hydrogen bonds. The resulting dimers are also hydrogen bonded to the water molecules, forming double-stranded chains running along the a axis.

SUBMITTER: Pereira Silva PS 

PROVIDER: S-EPMC2971414 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature