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Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetra-aza-tetra-cyclo-[7.7.0.0(2,7).0(11,15)]hexa-deca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]hydroxyl-amine 1,4-dioxane hemisolvate.


ABSTRACT: In the title solvate, C19H13N5O·0.5C4H8O2, the main mol-ecule is almost planar (r.m.s. deviation for the non-H atoms = 0.066?Å). The hydroxyl-amine group is disordered over two orientations in a 0.761?(4):0.239?(4) ratio. The complete dioxane solvent mol-ecule is generated by a crystallographic inversion centre. In the crystal, both disorder components of the hydroxyl-amine 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 mol-ecules. Aromatic ?-? stacking is also observed [shortest centroid-centroid separation = 3.3394?(19)?Å].

SUBMITTER: Mohamed SK 

PROVIDER: S-EPMC4384549 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature

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Crystal structure of N-[(8E)-12-methyl-14-phenyl-10,13,14,16-tetra-aza-tetra-cyclo-[7.7.0.0(2,7).0(11,15)]hexa-deca-1(16),2,4,6,9,11(15),12-heptaen-8-yl-idene]hydroxyl-amine 1,4-dioxane hemisolvate.

Mohamed Shaaban K SK   Mague Joel T JT   Akkurt Mehmet M   El-Emary Talaat I TI   Albayati Mustafa R MR  

Acta crystallographica. Section E, Crystallographic communications 20150103 Pt 2


In the title solvate, C19H13N5O·0.5C4H8O2, the main mol-ecule is almost planar (r.m.s. deviation for the non-H atoms = 0.066 Å). The hydroxyl-amine group is disordered over two orientations in a 0.761 (4):0.239 (4) ratio. The complete dioxane solvent mol-ecule is generated by a crystallographic inversion centre. In the crystal, both disorder components of the hydroxyl-amine group form O-H⋯N hydrogen bonds to the same N-atom acceptor, thereby generating [010] chains. The chains encompass [010] ch  ...[more]

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