The crystal structure of ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate monohydrate (1), C(12)H(10)O(5).H(2)O, was established by X-ray crystallographic analysis. The molecule of the title compound is essentially planar except for the carboxylate substituent group. The crystal packing supramolecular array arises from hydrogen bonds and intermolecular C-H center dot center dot center dot O=C contacts of the organic molecules and solvent water molecules, with graph-Set descriptor R(4)(2)(8), R(1)(2) (6), R(4)(4)(20) and C(5) motifs. The water molecules are involved as donors and acceptors. The hydrogen bond and intermolecular interaction network is reinforced by stacking of the sheet through pi-pi interactions.
%0 Journal Article
%1 RN26
%A Galdamez, A.
%A Garcia-Beltran, O.
%A Cassels, B.K.
%D 2011
%J Journal of the Chilean Chemical Society
%K coumarins, crystal design diffraction, dqcauchile patterns, structure, x-ray
%N 1
%P 546-548
%R 10.4067/S0717-97072011000100005
%T Hydrogen-Bonded Supramolecular Array in the Crystal Structure of Ethyl 7-Hydroxy-2-Oxo-2h-Chromene-3-Carboxylate Monohydrate
%U /brokenurl#<Go to ISI>://WOS:000290700500005
%V 56
%X The crystal structure of ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate monohydrate (1), C(12)H(10)O(5).H(2)O, was established by X-ray crystallographic analysis. The molecule of the title compound is essentially planar except for the carboxylate substituent group. The crystal packing supramolecular array arises from hydrogen bonds and intermolecular C-H center dot center dot center dot O=C contacts of the organic molecules and solvent water molecules, with graph-Set descriptor R(4)(2)(8), R(1)(2) (6), R(4)(4)(20) and C(5) motifs. The water molecules are involved as donors and acceptors. The hydrogen bond and intermolecular interaction network is reinforced by stacking of the sheet through pi-pi interactions.
@article{RN26,
abstract = {The crystal structure of ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate monohydrate (1), C(12)H(10)O(5).H(2)O, was established by X-ray crystallographic analysis. The molecule of the title compound is essentially planar except for the carboxylate substituent group. The crystal packing supramolecular array arises from hydrogen bonds and intermolecular C-H center dot center dot center dot O=C contacts of the organic molecules and solvent water molecules, with graph-Set descriptor R(4)(2)(8), R(1)(2) (6), R(4)(4)(20) and C(5) motifs. The water molecules are involved as donors and acceptors. The hydrogen bond and intermolecular interaction network is reinforced by stacking of the sheet through pi-pi interactions.},
added-at = {2019-12-04T03:57:35.000+0100},
author = {Galdamez, A. and Garcia-Beltran, O. and Cassels, B.K.},
biburl = {https://www.bibsonomy.org/bibtex/2680eb2560d31e3b2dd3828ebc08d004b/dqcauchile},
doi = {10.4067/S0717-97072011000100005},
interhash = {7255ed52aabec03a68651c68c1560c11},
intrahash = {680eb2560d31e3b2dd3828ebc08d004b},
issn = {0717-9324},
journal = {Journal of the Chilean Chemical Society},
keywords = {coumarins, crystal design diffraction, dqcauchile patterns, structure, x-ray},
number = 1,
pages = {546-548},
timestamp = {2019-12-04T03:58:17.000+0100},
title = {Hydrogen-Bonded Supramolecular Array in the Crystal Structure of Ethyl 7-Hydroxy-2-Oxo-2h-Chromene-3-Carboxylate Monohydrate},
type = {Journal Article},
url = {/brokenurl#<Go to ISI>://WOS:000290700500005},
volume = 56,
year = 2011
}