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Crystal structure of bis-(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate.

Qin YQ, Xue JH, Qiao YB, Zhang ZF - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5.These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both mol-ecules.Five inter-molecular non-classical C-H⋯O inter-actions, with C⋯O distances in the range 3.147 (5)-3.483 (5) Å, are found in the crystal structure.

View Article: PubMed Central - HTML - PubMed

Affiliation: Laboratory of Medicinal Chemistry, Lvliang University, Lvliang, Shanxi 033001, People's Republic of China.

ABSTRACT
The title compound, 2C9H9N3·HClO4, was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO4 in ethanol at room temperature. The asymmetric unit consists of two mol-ecules of 1-benzyl-1H-1,2,4-triazole and one of HClO4 mol-ecule. The benzene and triazole rings make dihedral angles of 85.45 (8) and 84.76 (8)° in the two mol-ecules. The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both mol-ecules. Five inter-molecular non-classical C-H⋯O inter-actions, with C⋯O distances in the range 3.147 (5)-3.483 (5) Å, are found in the crystal structure.

No MeSH data available.


The molecular structure of the title compound with the atom numbering scheme. The displacement ellipsoids are drawn at the 40% probability level H atoms are presented as a small spheres of arbitrary radius.
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Fap1: The molecular structure of the title compound with the atom numbering scheme. The displacement ellipsoids are drawn at the 40% probability level H atoms are presented as a small spheres of arbitrary radius.


Crystal structure of bis-(1-benzyl-1H-1,2,4-triazole) perchloric acid monosolvate.

Qin YQ, Xue JH, Qiao YB, Zhang ZF - Acta Crystallogr Sect E Struct Rep Online (2014)

The molecular structure of the title compound with the atom numbering scheme. The displacement ellipsoids are drawn at the 40% probability level H atoms are presented as a small spheres of arbitrary radius.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257456&req=5

Fap1: The molecular structure of the title compound with the atom numbering scheme. The displacement ellipsoids are drawn at the 40% probability level H atoms are presented as a small spheres of arbitrary radius.
Bottom Line: The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5.These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both mol-ecules.Five inter-molecular non-classical C-H⋯O inter-actions, with C⋯O distances in the range 3.147 (5)-3.483 (5) Å, are found in the crystal structure.

View Article: PubMed Central - HTML - PubMed

Affiliation: Laboratory of Medicinal Chemistry, Lvliang University, Lvliang, Shanxi 033001, People's Republic of China.

ABSTRACT
The title compound, 2C9H9N3·HClO4, was prepared by reaction of 1-benzyl-1H-1,2,4-triazole and HClO4 in ethanol at room temperature. The asymmetric unit consists of two mol-ecules of 1-benzyl-1H-1,2,4-triazole and one of HClO4 mol-ecule. The benzene and triazole rings make dihedral angles of 85.45 (8) and 84.76 (8)° in the two mol-ecules. The H-atom position of the perchloric acid mol-ecule is split over two O atoms (real peaks on difference map), with site-occupation factors of 0.5. These H atoms form two classical hydrogen bonds [2.546 (5) and 2.620 (4) Å] with the same N atoms in both mol-ecules. Five inter-molecular non-classical C-H⋯O inter-actions, with C⋯O distances in the range 3.147 (5)-3.483 (5) Å, are found in the crystal structure.

No MeSH data available.