[(Z)-2-(3-Methyl-1,2,4-oxdiazol-5-yl)-2-(1-naphthyl)ethenylamino] formaldehyde oxime 1,4-dioxane hemisolvate

Kensuke Okuda, Hiromi Watanabe, Takashi Hirota, Kazuma Gotoh, Hiroyuki Ishida

Research output: Contribution to journalArticle

Abstract

In the asymmetric unit of the title compound, C16H14N4O2·0.5C4H8O2, there are two crystallographically independent oxime mol-ecules and one solvent mol-ecule. Each oxime mol-ecule has intra-molecular N - H⋯O and N - H⋯N hydrogen bonds, which make the non-H atoms approximately coplanar except for the naphthyl groups. The two independent mol-ecules are connected to each other by O - H⋯N hydrogen bonds, forming a dimer. Dimers are linked into a layer through C - H⋯O, C - H⋯N and C - H⋯π inter-actions. There is π-stacking of approximately parallel oxadiazole rings, with a centroid-centroid distance of 3.6234 (9) Å and a dihedral angle of 8.90 (6)°. Dioxane C and H atoms are disordered over two sites each, with occupancy factors of ca 0.78:0.22.

Original languageEnglish
JournalActa Crystallographica Section E: Structure Reports Online
Volume63
Issue number11
DOIs
Publication statusPublished - Oct 5 2007

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Oximes
formaldehyde
Formaldehyde
Dimers
centroids
Hydrogen
Hydrogen bonds
dimers
Oxadiazoles
hydrogen bonds
Atoms
Dihedral angle
atoms
dihedral angle
rings
1,4-dioxane

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Structural Biology

Cite this

[(Z)-2-(3-Methyl-1,2,4-oxdiazol-5-yl)-2-(1-naphthyl)ethenylamino] formaldehyde oxime 1,4-dioxane hemisolvate. / Okuda, Kensuke; Watanabe, Hiromi; Hirota, Takashi; Gotoh, Kazuma; Ishida, Hiroyuki.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 63, No. 11, 05.10.2007.

Research output: Contribution to journalArticle

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abstract = "In the asymmetric unit of the title compound, C16H14N4O2·0.5C4H8O2, there are two crystallographically independent oxime mol-ecules and one solvent mol-ecule. Each oxime mol-ecule has intra-molecular N - H⋯O and N - H⋯N hydrogen bonds, which make the non-H atoms approximately coplanar except for the naphthyl groups. The two independent mol-ecules are connected to each other by O - H⋯N hydrogen bonds, forming a dimer. Dimers are linked into a layer through C - H⋯O, C - H⋯N and C - H⋯π inter-actions. There is π-stacking of approximately parallel oxadiazole rings, with a centroid-centroid distance of 3.6234 (9) {\AA} and a dihedral angle of 8.90 (6)°. Dioxane C and H atoms are disordered over two sites each, with occupancy factors of ca 0.78:0.22.",
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T1 - [(Z)-2-(3-Methyl-1,2,4-oxdiazol-5-yl)-2-(1-naphthyl)ethenylamino] formaldehyde oxime 1,4-dioxane hemisolvate

AU - Okuda, Kensuke

AU - Watanabe, Hiromi

AU - Hirota, Takashi

AU - Gotoh, Kazuma

AU - Ishida, Hiroyuki

PY - 2007/10/5

Y1 - 2007/10/5

N2 - In the asymmetric unit of the title compound, C16H14N4O2·0.5C4H8O2, there are two crystallographically independent oxime mol-ecules and one solvent mol-ecule. Each oxime mol-ecule has intra-molecular N - H⋯O and N - H⋯N hydrogen bonds, which make the non-H atoms approximately coplanar except for the naphthyl groups. The two independent mol-ecules are connected to each other by O - H⋯N hydrogen bonds, forming a dimer. Dimers are linked into a layer through C - H⋯O, C - H⋯N and C - H⋯π inter-actions. There is π-stacking of approximately parallel oxadiazole rings, with a centroid-centroid distance of 3.6234 (9) Å and a dihedral angle of 8.90 (6)°. Dioxane C and H atoms are disordered over two sites each, with occupancy factors of ca 0.78:0.22.

AB - In the asymmetric unit of the title compound, C16H14N4O2·0.5C4H8O2, there are two crystallographically independent oxime mol-ecules and one solvent mol-ecule. Each oxime mol-ecule has intra-molecular N - H⋯O and N - H⋯N hydrogen bonds, which make the non-H atoms approximately coplanar except for the naphthyl groups. The two independent mol-ecules are connected to each other by O - H⋯N hydrogen bonds, forming a dimer. Dimers are linked into a layer through C - H⋯O, C - H⋯N and C - H⋯π inter-actions. There is π-stacking of approximately parallel oxadiazole rings, with a centroid-centroid distance of 3.6234 (9) Å and a dihedral angle of 8.90 (6)°. Dioxane C and H atoms are disordered over two sites each, with occupancy factors of ca 0.78:0.22.

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