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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.


Hydrogen-bonding inter­actions (dashed lines) featuring a fused (12) ring motif.
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fig2: Hydrogen-bonding inter­actions (dashed lines) featuring a fused (12) ring motif.

Mentions: Hydrogen bonds (Table 1 ▶) between two hy­droxy groups and four water mol­ecules generate a centrosymmetric (12) ring motif. The rings are fused at the position of the O5 atoms, i.e. through water mol­ecules located at special positions. In effect, two anti­parallel chains of hydrogen bonds are formed that are fused at every fourth O atom and which propagate along the crystallographic c-axis (Fig. 2 ▶). In the crystal, the components are connected into a three-dimensional network through additional hydrogen bonds between the water mol­ecule in a general position and the ester carbonyl group. In addition to strong hydrogen bonds, weaker C—H⋯π inter­actions are observed between the methyl­ene group H atoms and the benzene and furan rings (Fig. 3 ▶ and Table 1 ▶).


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)

Hydrogen-bonding inter­actions (dashed lines) featuring a fused (12) ring motif.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig2: Hydrogen-bonding inter­actions (dashed lines) featuring a fused (12) ring motif.
Mentions: Hydrogen bonds (Table 1 ▶) between two hy­droxy groups and four water mol­ecules generate a centrosymmetric (12) ring motif. The rings are fused at the position of the O5 atoms, i.e. through water mol­ecules located at special positions. In effect, two anti­parallel chains of hydrogen bonds are formed that are fused at every fourth O atom and which propagate along the crystallographic c-axis (Fig. 2 ▶). In the crystal, the components are connected into a three-dimensional network through additional hydrogen bonds between the water mol­ecule in a general position and the ester carbonyl group. In addition to strong hydrogen bonds, weaker C—H⋯π inter­actions are observed between the methyl­ene group H atoms and the benzene and furan rings (Fig. 3 ▶ and Table 1 ▶).

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.