Limits...
Crystal structure of the co-crystalline adduct 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodecane (TATD)-4-chloro-3,5-di-methyl-phenol (1/1).

Rivera A, Rojas JJ, Ríos-Motta J, Bolte M - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: In the crystal of the title co-crystalline adduct, C8H16N4·C8H9ClO, (I), prepared by solid-state reaction, the mol-ecules are linked by inter-molecular O-H⋯N hydrogen bonds, forming a D motif.The structures also differ in that there is a slight elongation of the N-C bond lengths about the N atom that accepts the hydrogen bond in (I) compared with the other N-C bond lengths.In the crystal, the two mol-ecules are not only linked by a classical O-H⋯N hydrogen bond but are further connected by weak C-H⋯π inter-actions, forming a two-dimensional supra-molecular network parallel to the bc plane.

View Article: PubMed Central - HTML - PubMed

Affiliation: Universidad Nacional de Colombia, Sede Bogotá, Facultad de Ciencias, Departamento de Química, Cra 30 No. 45-03, Bogotá, Código Postal 111321, Colombia.

ABSTRACT
In the crystal of the title co-crystalline adduct, C8H16N4·C8H9ClO, (I), prepared by solid-state reaction, the mol-ecules are linked by inter-molecular O-H⋯N hydrogen bonds, forming a D motif. The aza-adamantane structure in (I) is slightly distorted, with N-CH2-CH2-N torsion angles of 10.4 (3) and -9.0 (3)°. These values differ slightly from the corresponding torsion angles in the free aminal cage (0.0°) and in related co-crystalline adducts, which are not far from a planar geometry and consistent with a D 2d mol-ecular symmetry in the tetra-aza-tri-cyclo structure. The structures also differ in that there is a slight elongation of the N-C bond lengths about the N atom that accepts the hydrogen bond in (I) compared with the other N-C bond lengths. In the crystal, the two mol-ecules are not only linked by a classical O-H⋯N hydrogen bond but are further connected by weak C-H⋯π inter-actions, forming a two-dimensional supra-molecular network parallel to the bc plane.

No MeSH data available.


Related in: MedlinePlus

Packing diagram of the title compound. Only H atoms involved in hydrogen bonding are shown. Hydrogen bonds are drawn as dashed lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC4518940&req=5

fig2: Packing diagram of the title compound. Only H atoms involved in hydrogen bonding are shown. Hydrogen bonds are drawn as dashed lines.

Mentions: The two different mol­ecules in (I) are connected by a classical O—H⋯N hydrogen bond. The crystal packing is further stabilized by weak inter­molecular C—H⋯π inter­actions, linking the mol­ecules into two-dimensional sheets in the bc plane (Table 2 ▸ and Fig. 2 ▸). Furthermore, there are short N⋯Cl contacts [N4⋯Cl1i 3.1680 (15) Å; symmetry operator: (i) x, −y, z − ] linking the mol­ecules into zigzag chains running along the c-axis direction (Fig. 3 ▸).


Crystal structure of the co-crystalline adduct 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodecane (TATD)-4-chloro-3,5-di-methyl-phenol (1/1).

Rivera A, Rojas JJ, Ríos-Motta J, Bolte M - Acta Crystallogr E Crystallogr Commun (2015)

Packing diagram of the title compound. Only H atoms involved in hydrogen bonding are shown. Hydrogen bonds are drawn as dashed lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4518940&req=5

fig2: Packing diagram of the title compound. Only H atoms involved in hydrogen bonding are shown. Hydrogen bonds are drawn as dashed lines.
Mentions: The two different mol­ecules in (I) are connected by a classical O—H⋯N hydrogen bond. The crystal packing is further stabilized by weak inter­molecular C—H⋯π inter­actions, linking the mol­ecules into two-dimensional sheets in the bc plane (Table 2 ▸ and Fig. 2 ▸). Furthermore, there are short N⋯Cl contacts [N4⋯Cl1i 3.1680 (15) Å; symmetry operator: (i) x, −y, z − ] linking the mol­ecules into zigzag chains running along the c-axis direction (Fig. 3 ▸).

Bottom Line: In the crystal of the title co-crystalline adduct, C8H16N4·C8H9ClO, (I), prepared by solid-state reaction, the mol-ecules are linked by inter-molecular O-H⋯N hydrogen bonds, forming a D motif.The structures also differ in that there is a slight elongation of the N-C bond lengths about the N atom that accepts the hydrogen bond in (I) compared with the other N-C bond lengths.In the crystal, the two mol-ecules are not only linked by a classical O-H⋯N hydrogen bond but are further connected by weak C-H⋯π inter-actions, forming a two-dimensional supra-molecular network parallel to the bc plane.

View Article: PubMed Central - HTML - PubMed

Affiliation: Universidad Nacional de Colombia, Sede Bogotá, Facultad de Ciencias, Departamento de Química, Cra 30 No. 45-03, Bogotá, Código Postal 111321, Colombia.

ABSTRACT
In the crystal of the title co-crystalline adduct, C8H16N4·C8H9ClO, (I), prepared by solid-state reaction, the mol-ecules are linked by inter-molecular O-H⋯N hydrogen bonds, forming a D motif. The aza-adamantane structure in (I) is slightly distorted, with N-CH2-CH2-N torsion angles of 10.4 (3) and -9.0 (3)°. These values differ slightly from the corresponding torsion angles in the free aminal cage (0.0°) and in related co-crystalline adducts, which are not far from a planar geometry and consistent with a D 2d mol-ecular symmetry in the tetra-aza-tri-cyclo structure. The structures also differ in that there is a slight elongation of the N-C bond lengths about the N atom that accepts the hydrogen bond in (I) compared with the other N-C bond lengths. In the crystal, the two mol-ecules are not only linked by a classical O-H⋯N hydrogen bond but are further connected by weak C-H⋯π inter-actions, forming a two-dimensional supra-molecular network parallel to the bc plane.

No MeSH data available.


Related in: MedlinePlus