Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinoline N-oxide dihydrate

Rodolfo Moreno-Fuquen, Geraldine Hernandez, Alan Kennedy, Catriona A. Morrison

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

In the crystal structure of 6-methoxyquinoline N-oxide dihydrate, C10H9NO2 center dot 2H(2)O, (I), the presence of two-dimensional water networks is analysed. The water molecules form unusual water channels, as well as two intersecting mutually perpendicular columns. In one of these channels, the O atom of the N-oxide group acts as a bridge between the water molecules. The other channel is formed exclusively by water molecules. Confirmation of the molecular packing was performed through the analysis of Hirshfeld surfaces, and (I) is compared with other similar isoquinoline systems. Calculations of bond lengths and angles by the Hartree-Fock method or by density functional theory B3LYP, both with 6-311++G(d,p) basis sets, are reported, together with the results of additional IR, UV-Vis and theoretical studies.

LanguageEnglish
Pages665-670
Number of pages6
JournalActa Crystallographica Section C: Crystal Structure Communications
Volume69
Issue number6
DOIs
Publication statusPublished - Jun 2013

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Oxides
Theoretical Models
Water
Molecules
Aquaporins
Bond length
Density functional theory
Crystal structure
Atoms
6-methoxyquinoline

Keywords

  • acid
  • crystal structures
  • intermolecular interactions
  • quinoline

Cite this

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abstract = "In the crystal structure of 6-methoxyquinoline N-oxide dihydrate, C10H9NO2 center dot 2H(2)O, (I), the presence of two-dimensional water networks is analysed. The water molecules form unusual water channels, as well as two intersecting mutually perpendicular columns. In one of these channels, the O atom of the N-oxide group acts as a bridge between the water molecules. The other channel is formed exclusively by water molecules. Confirmation of the molecular packing was performed through the analysis of Hirshfeld surfaces, and (I) is compared with other similar isoquinoline systems. Calculations of bond lengths and angles by the Hartree-Fock method or by density functional theory B3LYP, both with 6-311++G(d,p) basis sets, are reported, together with the results of additional IR, UV-Vis and theoretical studies.",
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Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinoline N-oxide dihydrate. / Moreno-Fuquen, Rodolfo; Hernandez, Geraldine; Kennedy, Alan; Morrison, Catriona A.

In: Acta Crystallographica Section C: Crystal Structure Communications, Vol. 69, No. 6, 06.2013, p. 665-670.

Research output: Contribution to journalArticle

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AU - Moreno-Fuquen, Rodolfo

AU - Hernandez, Geraldine

AU - Kennedy, Alan

AU - Morrison, Catriona A.

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AB - In the crystal structure of 6-methoxyquinoline N-oxide dihydrate, C10H9NO2 center dot 2H(2)O, (I), the presence of two-dimensional water networks is analysed. The water molecules form unusual water channels, as well as two intersecting mutually perpendicular columns. In one of these channels, the O atom of the N-oxide group acts as a bridge between the water molecules. The other channel is formed exclusively by water molecules. Confirmation of the molecular packing was performed through the analysis of Hirshfeld surfaces, and (I) is compared with other similar isoquinoline systems. Calculations of bond lengths and angles by the Hartree-Fock method or by density functional theory B3LYP, both with 6-311++G(d,p) basis sets, are reported, together with the results of additional IR, UV-Vis and theoretical studies.

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