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

doi:10.1107/S2056989014027285

Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetra-cyclo[7.7.0.0^2,7.0^11,15]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)

Chemistry

Minia University
Tulane University
Erciyes University
Assiut University
Kirkuk University

Research output: Contribution to journal › Article › peer-review

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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 language	English
Pages (from-to)	o75-o76
Number of pages	2
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	71
Issue number	2
Early online date	3 Jan 2015
DOIs	https://doi.org/10.1107/S2056989014027285
Publication status	Published - 1 Feb 2015

Bibliographical 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.

Keywords

Crystal structure
Hydrogen bonding
Oximes
Pyrazinopyrazoles
π-π stacking

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Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15)
© 2015 Mohamedet al. Licence: Creative Commons Attribution (CC-BY) https://creativecommons.org/licenses/by/4.0/
Final published version, 375 KBLicence: CC BY

Cite this

Mohamed, S. K., Mague, J. T., Akkurt, M., El-Emary, T. I., Albayati, M. R., & Harrison, W. T. A. (Ed.) (2015). Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetra-cyclo[7.7.0.0^2,7.0^11,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]hydroxylamine 1,4-dioxane hemisolvate. Acta Crystallographica Section E: Structure Reports Online, 71(2), o75-o76. https://doi.org/10.1107/S2056989014027285

Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetra-cyclo[7.7.0.0^2,7.0^11,15]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 et al.
In: Acta Crystallographica Section E: Structure Reports Online, Vol. 71, No. 2, 01.02.2015, p. o75-o76.

Research output: Contribution to journal › Article › peer-review

Mohamed, SK, Mague, JT, Akkurt, M, El-Emary, TI, Albayati, MR & Harrison, WTA (ed.) 2015, 'Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetra-cyclo[7.7.0.0^2,7.0^11,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]hydroxylamine 1,4-dioxane hemisolvate', Acta Crystallographica Section E: Structure Reports Online, vol. 71, no. 2, pp. o75-o76. https://doi.org/10.1107/S2056989014027285

Mohamed SK, Mague JT, Akkurt M, El-Emary TI, Albayati MR, Harrison WTA, (ed.). Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetraazatetra-cyclo[7.7.0.0^2,7.0^11,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]hydroxylamine 1,4-dioxane hemisolvate. Acta Crystallographica Section E: Structure Reports Online. 2015 Feb 1;71(2):o75-o76. Epub 2015 Jan 3. doi: 10.1107/S2056989014027285

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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 {\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}].",

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AU - Albayati, Mustafa R.

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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].

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