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Crystal structure of ethyl (6-hy-droxy-1-benzo-furan-3-yl)acetate sesquihydrate.

ABSTRACT: In the title hydrate, C12H12O4·1.5H2O, one of the water mol-ecules in the asymmetric unit is located on a twofold rotation axis. The mol-ecule of the benzo-furan derivative is essentially planar (r.m.s. deviation for the non-H atoms = 0.021?Å), with the ester group adopting a fully extended conformation. In the crystal, O-H?O hydrogen bonds between the water mol-ecules and the hy-droxy groups generate a centrosymmetric R 6 (6)(12) ring motif. These R 6 (6)(12) rings are fused, forming a one-dimensional motif extending along the c-axis direction.

SUBMITTER: Krishnaswamy G

PROVIDER: S-EPMC4257409 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

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Crystal structure of ethyl (6-hy-droxy-1-benzo-furan-3-yl)acetate sesquihydrate.

Krishnaswamy G G Suchetan P A PA Sreenivasa S S Naveen S S Lokanath N K NK Aruna Kumar D B DB

Acta crystallographica. Section E, Structure reports online 20141121 Pt 12

In the title hydrate, C12H12O4·1.5H2O, one of the water mol-ecules in the asymmetric unit is located on a twofold rotation axis. The mol-ecule of the benzo-furan derivative is essentially planar (r.m.s. deviation for the non-H atoms = 0.021 Å), with the ester group adopting a fully extended conformation. In the crystal, O-H⋯O hydrogen bonds between the water mol-ecules and the hy-droxy groups generate a centrosymmetric R 6 (6)(12) ring motif. These R 6 (6)(12) rings are fused, forming a one-dime ...[more]

PMID: 25552987

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