Thursday, 18 August 2016

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.

Published Date

2009 Oct 3;65(Pt 11):o2616. doi: 10.1107/S1600536809039403.

Title

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.

Author

Pereira Silva PS, Ghalib RM, Mehdi SH, Hashim R, Sulaiman O.

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.

PMID:: 21578232
PMCID:: PMC2971414
DOI:: 10.1107/S1600536809039403

PMC full text:

Acta Crystallogr Sect E Struct Rep Online. 2009 Nov 1; 65(Pt 11): o2616.

Published online 2009 Oct 3. doi: 10.1107/S1600536809039403

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Fig. 1.

ORTEPII (Spek, 2009) plot of the title compound. Displacement ellipsoids are drawn at the 50% probability level. For clarity only the ethyl group with the highest occupancy is shown.