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Crystal structure of 2-[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]propandi-nitrile.

Mague JT, Mohamed SK, Akkurt M, El-Kashef HM, Albayati MR - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings.In the crystal, mol-ecules stack along the b-axis direction via offset π-stacking [centroid-centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C-H⋯N hydrogen bonds.The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4).

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.

ABSTRACT
In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, mol-ecules stack along the b-axis direction via offset π-stacking [centroid-centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C-H⋯N hydrogen bonds. The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4).

No MeSH data available.


Portions of two neighboring stacks showing the offset π-stacking and C—H···N interactions (Table 1) as green and blue dotted line, respectively.
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Fap2: Portions of two neighboring stacks showing the offset π-stacking and C—H···N interactions (Table 1) as green and blue dotted line, respectively.


Crystal structure of 2-[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]propandi-nitrile.

Mague JT, Mohamed SK, Akkurt M, El-Kashef HM, Albayati MR - Acta Crystallogr Sect E Struct Rep Online (2014)

Portions of two neighboring stacks showing the offset π-stacking and C—H···N interactions (Table 1) as green and blue dotted line, respectively.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257392&req=5

Fap2: Portions of two neighboring stacks showing the offset π-stacking and C—H···N interactions (Table 1) as green and blue dotted line, respectively.
Bottom Line: In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings.In the crystal, mol-ecules stack along the b-axis direction via offset π-stacking [centroid-centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C-H⋯N hydrogen bonds.The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4).

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.

ABSTRACT
In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, mol-ecules stack along the b-axis direction via offset π-stacking [centroid-centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C-H⋯N hydrogen bonds. The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4).

No MeSH data available.