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Crystal structures of 2,6-bis-[(1H-1,2,4-triazol-1-yl)meth-yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl-ene)]bis-(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide.

Guino-O MA, Folstad MJ, Janzen DE - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: In the structures of the 2,6-bis-(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C11H11N7, (I) and the iodide triiodide salt, C13H17N7 (2+)·I(-)·I3 (-), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4 (2)° in (II), in which the dication lies across a crystallographic mirror plane.The overall packing structure for (I) is two-dimensional with the layers lying parallel to the (001) plane.The overall packing of structure (II) can be described as two-dimensional with the layers stacking parallel to the (001) plane.

View Article: PubMed Central - HTML - PubMed

Affiliation: Chemistry Department, University of St Thomas, Mail OSS 402, Summit Avenue, St Paul, MN 55105-1079, USA.

ABSTRACT
In the structures of the 2,6-bis-(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C11H11N7, (I) and the iodide triiodide salt, C13H17N7 (2+)·I(-)·I3 (-), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4 (2)° in (II), in which the dication lies across a crystallographic mirror plane. The overall packing structure for (I) is two-dimensional with the layers lying parallel to the (001) plane. In (II), the triiodide anion lies within the mirror plane, occupying the space between the two triazole substituent groups and was found to have minor disorder [occupancy ratio 0.9761 (9):0.0239 (9)]. The overall packing of structure (II) can be described as two-dimensional with the layers stacking parallel to the (001) plane. In the crystal, the predominant inter-molecular inter-actions in (I) and (II) involve the acidic hydrogen atom in the third position of the triazole ring, with either the triazole N-atom acceptor in weak C-H⋯N hydrogen bonds in (I), or with halide counter-ions through C-H⋯I inter-actions, in (II).

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The predominant C—H⋯N hydrogen bonds between triazole rings in one asymmetric unit of compound (I). H atoms not involved in the hydrogen bonding are not shown. For symmetry codes, see Table 1 ▸.
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fig3: The predominant C—H⋯N hydrogen bonds between triazole rings in one asymmetric unit of compound (I). H atoms not involved in the hydrogen bonding are not shown. For symmetry codes, see Table 1 ▸.

Mentions: In compound (I), the predominant inter­molecular inter­actions are the C—H⋯N hydrogen bonds between the acidic hydrogen atoms of the triazole ring and the nitro­gen lone pairs of the neighboring triazole mol­ecule (Table 1 ▸). For one asymmetric unit, there are a total of six hydrogen bonds with three neighboring mol­ecules (Fig. 3 ▸). These hydrogen bonds can be simplified into two categories: a) the nitro­gen atoms involved are in the fourth position of the triazole ring (C1—H1⋯N7 and C11—H11⋯N7), and b) the nitro­gen atom is in the second position of the ring (C2—H2⋯N6). Pyridine nitro­gen atoms, on the other hand, are involved as acceptors in hydrogen bonds arising from the methyl­ene hydrogen atoms, forming a stack of one mol­ecule on top of the other (Fig. 4 ▸), although no π–π ring inter­actions are present [minimum ring centroid separation, 4.4323 (3) Å]. Additionally, a non-acidic C—H⋯N inter­action is observed between the triazole nitro­gen atom and the meta-hydrogen atom of the pyridine ring (C5—H5⋯N2) (Table 1 ▸). The overall packing of structure (I) can be described as layers that lie parallel to (001).


Crystal structures of 2,6-bis-[(1H-1,2,4-triazol-1-yl)meth-yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl-ene)]bis-(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide.

Guino-O MA, Folstad MJ, Janzen DE - Acta Crystallogr E Crystallogr Commun (2015)

The predominant C—H⋯N hydrogen bonds between triazole rings in one asymmetric unit of compound (I). H atoms not involved in the hydrogen bonding are not shown. For symmetry codes, see Table 1 ▸.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384632&req=5

fig3: The predominant C—H⋯N hydrogen bonds between triazole rings in one asymmetric unit of compound (I). H atoms not involved in the hydrogen bonding are not shown. For symmetry codes, see Table 1 ▸.
Mentions: In compound (I), the predominant inter­molecular inter­actions are the C—H⋯N hydrogen bonds between the acidic hydrogen atoms of the triazole ring and the nitro­gen lone pairs of the neighboring triazole mol­ecule (Table 1 ▸). For one asymmetric unit, there are a total of six hydrogen bonds with three neighboring mol­ecules (Fig. 3 ▸). These hydrogen bonds can be simplified into two categories: a) the nitro­gen atoms involved are in the fourth position of the triazole ring (C1—H1⋯N7 and C11—H11⋯N7), and b) the nitro­gen atom is in the second position of the ring (C2—H2⋯N6). Pyridine nitro­gen atoms, on the other hand, are involved as acceptors in hydrogen bonds arising from the methyl­ene hydrogen atoms, forming a stack of one mol­ecule on top of the other (Fig. 4 ▸), although no π–π ring inter­actions are present [minimum ring centroid separation, 4.4323 (3) Å]. Additionally, a non-acidic C—H⋯N inter­action is observed between the triazole nitro­gen atom and the meta-hydrogen atom of the pyridine ring (C5—H5⋯N2) (Table 1 ▸). The overall packing of structure (I) can be described as layers that lie parallel to (001).

Bottom Line: In the structures of the 2,6-bis-(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C11H11N7, (I) and the iodide triiodide salt, C13H17N7 (2+)·I(-)·I3 (-), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4 (2)° in (II), in which the dication lies across a crystallographic mirror plane.The overall packing structure for (I) is two-dimensional with the layers lying parallel to the (001) plane.The overall packing of structure (II) can be described as two-dimensional with the layers stacking parallel to the (001) plane.

View Article: PubMed Central - HTML - PubMed

Affiliation: Chemistry Department, University of St Thomas, Mail OSS 402, Summit Avenue, St Paul, MN 55105-1079, USA.

ABSTRACT
In the structures of the 2,6-bis-(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C11H11N7, (I) and the iodide triiodide salt, C13H17N7 (2+)·I(-)·I3 (-), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4 (2)° in (II), in which the dication lies across a crystallographic mirror plane. The overall packing structure for (I) is two-dimensional with the layers lying parallel to the (001) plane. In (II), the triiodide anion lies within the mirror plane, occupying the space between the two triazole substituent groups and was found to have minor disorder [occupancy ratio 0.9761 (9):0.0239 (9)]. The overall packing of structure (II) can be described as two-dimensional with the layers stacking parallel to the (001) plane. In the crystal, the predominant inter-molecular inter-actions in (I) and (II) involve the acidic hydrogen atom in the third position of the triazole ring, with either the triazole N-atom acceptor in weak C-H⋯N hydrogen bonds in (I), or with halide counter-ions through C-H⋯I inter-actions, in (II).

No MeSH data available.


Related in: MedlinePlus