Crystal structure of ethyl (6-hydroxy-1-benzofuran-3-yl)acetate sesquihydrate

Acta Crystallographica Section E

卷:70

D. B. Aruna Kumar¹  S. Sreenivasa¹  P. A. Suchetan¹  G. Krishnaswamy¹  N. K. Lokanath²  S. Naveen³ 

[1] Department of Studies and Research in Chemistry, Tumkur University, Tumkur 572 103, India;

[2] Department of Studies in Physics, University of Mysore, Manasagangotri, Mysore 570 006, India;

[3] Institution of Excellence, Vijnana Bhavan, University of Mysore, Manasagangotri, Mysore 570 006, India;

关键词: crystal structure;    hydrates;    O—H...O hydrogen bonds;    C—H...π interactions;    benzofuran;   

DOI  :  10.1107/S1600536814024349

来源: DOAJ

【 摘 要 】

In the title hydrate, C12H12O4·1.5H2O, one of the water molecules in the asymmetric unit is located on a twofold rotation axis. The molecule of the benzofuran 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 molecules and the hydroxy groups generate a centrosymmetric R66(12) ring motif. These R66(12) rings are fused, forming a one-dimensional motif extending along the c-axis direction.

【 授权许可】

Unknown