Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetra-cyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]hydroxylamine 1,4-dioxane hemisolvate

Shaaban K Mohamed, Joel T Mague, Mehmet Akkurt, Talaat I. El-Emary, Mustafa R. Albayati, W. T A Harrison (Editor)

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Abstract

In the title solvate, C19H13N5O·0.5C4H8O2, the main molecule is almost planar (r.m.s. deviation for the non-H atoms = 0.066 Å). The hydroxylamine group is disordered over two orientations in a 0.761 (4):0.239 (4) ratio. The complete dioxane solvent molecule is generated by a crystallographic inversion centre. In the crystal, both disorder components of the hydroxylamine group form O - H⋯N hydrogen bonds to the same N-atom acceptor, thereby generating [010] chains. The chains encompass [010] channels occupied by the solvent molecules. Aromatic π-π stacking is also observed [shortest centroid-centroid separation = 3.3394 (19) Å].

Original languageEnglish
Pages (from-to)o75-o76
Number of pages2
JournalActa Crystallographica Section E: Structure Reports Online
Volume71
Issue number2
Early online date3 Jan 2015
DOIs
Publication statusPublished - 1 Feb 2015

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Hydroxylamine
Crystal structure
centroids
crystal structure
Molecules
molecules
Atoms
atoms
Hydrogen bonds
disorders
inversions
hydrogen bonds
deviation
Crystals
crystals
1,4-dioxane

Keywords

  • Crystal structure
  • Hydrogen bonding
  • Oximes
  • Pyrazinopyrazoles
  • π-π stacking

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Chemistry(all)

Cite this

Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetra-cyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]hydroxylamine 1,4-dioxane hemisolvate. / Mohamed, Shaaban K; Mague, Joel T; Akkurt, Mehmet; El-Emary, Talaat I.; Albayati, Mustafa R.; Harrison, W. T A (Editor).

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 71, No. 2, 01.02.2015, p. o75-o76.

Research output: Contribution to journalArticle

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title = "Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetra-cyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]hydroxylamine 1,4-dioxane hemisolvate",
abstract = "In the title solvate, C19H13N5O·0.5C4H8O2, the main molecule is almost planar (r.m.s. deviation for the non-H atoms = 0.066 {\AA}). The hydroxylamine group is disordered over two orientations in a 0.761 (4):0.239 (4) ratio. The complete dioxane solvent molecule is generated by a crystallographic inversion centre. In the crystal, both disorder components of the hydroxylamine group form O - H⋯N hydrogen bonds to the same N-atom acceptor, thereby generating [010] chains. The chains encompass [010] channels occupied by the solvent molecules. Aromatic π-π stacking is also observed [shortest centroid-centroid separation = 3.3394 (19) {\AA}].",
keywords = "Crystal structure, Hydrogen bonding, Oximes, Pyrazinopyrazoles, π-π stacking",
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note = "The support of NSF–MRI grant No. 1228232 for the purchase of the diffractometer and Tulane University for support of the Tulane Crystallography Laboratory are gratefully acknowledged.",
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T1 - Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetra-cyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]hydroxylamine 1,4-dioxane hemisolvate

AU - Mohamed, Shaaban K

AU - Mague, Joel T

AU - Akkurt, Mehmet

AU - El-Emary, Talaat I.

AU - Albayati, Mustafa R.

A2 - Harrison, W. T A

N1 - The support of NSF–MRI grant No. 1228232 for the purchase of the diffractometer and Tulane University for support of the Tulane Crystallography Laboratory are gratefully acknowledged.

PY - 2015/2/1

Y1 - 2015/2/1

N2 - In the title solvate, C19H13N5O·0.5C4H8O2, the main molecule is almost planar (r.m.s. deviation for the non-H atoms = 0.066 Å). The hydroxylamine group is disordered over two orientations in a 0.761 (4):0.239 (4) ratio. The complete dioxane solvent molecule is generated by a crystallographic inversion centre. In the crystal, both disorder components of the hydroxylamine group form O - H⋯N hydrogen bonds to the same N-atom acceptor, thereby generating [010] chains. The chains encompass [010] channels occupied by the solvent molecules. Aromatic π-π stacking is also observed [shortest centroid-centroid separation = 3.3394 (19) Å].

AB - In the title solvate, C19H13N5O·0.5C4H8O2, the main molecule is almost planar (r.m.s. deviation for the non-H atoms = 0.066 Å). The hydroxylamine group is disordered over two orientations in a 0.761 (4):0.239 (4) ratio. The complete dioxane solvent molecule is generated by a crystallographic inversion centre. In the crystal, both disorder components of the hydroxylamine group form O - H⋯N hydrogen bonds to the same N-atom acceptor, thereby generating [010] chains. The chains encompass [010] channels occupied by the solvent molecules. Aromatic π-π stacking is also observed [shortest centroid-centroid separation = 3.3394 (19) Å].

KW - Crystal structure

KW - Hydrogen bonding

KW - Oximes

KW - Pyrazinopyrazoles

KW - π-π stacking

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