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

Krishnaswamy G, Suchetan PA, Sreenivasa S, Naveen S, Lokanath NK, Aruna Kumar DB - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: 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.

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Affiliation: Department of Studies and Research in Chemistry, Tumkur University, Tumkur 572 103, India.

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.

No MeSH data available.


The mol­ecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level.
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fig1: The mol­ecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level.

Mentions: The title compound crystallizes as a 1.5-hydrate with one of the symmetry-independent water mol­ecules occupying a special position of C2 symmetry. The mol­ecular structure of the title compound is shown in Fig. 1 ▶. The mol­ecule is almost planar (r.m.s. deviation for the non-H atoms = 0.021 Å) and the ethyl acetate fragment adopts a fully extended conformation.


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

Krishnaswamy G, Suchetan PA, Sreenivasa S, Naveen S, Lokanath NK, Aruna Kumar DB - Acta Crystallogr Sect E Struct Rep Online (2014)

The mol­ecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257409&req=5

fig1: The mol­ecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level.
Mentions: The title compound crystallizes as a 1.5-hydrate with one of the symmetry-independent water mol­ecules occupying a special position of C2 symmetry. The mol­ecular structure of the title compound is shown in Fig. 1 ▶. The mol­ecule is almost planar (r.m.s. deviation for the non-H atoms = 0.021 Å) and the ethyl acetate fragment adopts a fully extended conformation.

Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Studies and Research in Chemistry, Tumkur University, Tumkur 572 103, India.

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.

No MeSH data available.