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Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut-yl)-N-iso-propyl-carbamo-yl]phen-yl}-1-isopropyl-1H-imidazol-3-ium perchlorate.

Hordiyenko OV, Zubatyuk RI - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The ratio of the refined occupancies is 0.591 (14):0.409 (14).In the crystal, the cation and perchlorate anion are bound by an N-H⋯O hydrogen bond.In addition, the cation-anion pairs are linked into layers parallel to (001) by multiple weak C-H⋯O hydrogen bonds.

View Article: PubMed Central - HTML - PubMed

Affiliation: Taras Shevchenko National University of Kyiv, Department of Chemistry, 64/13 Volodymyrska str., Kyiv 01601, Ukraine.

ABSTRACT
In the title salt, C26H40N3O2 (+)·ClO4 (-), the positive charge of the organic cation is delocalized between the two N atoms of the imidazole ring. The C N bond distances are 1.338 (2) and 1.327 (3) Å. The substituents on the benzene ring are rotated almost orthogonal with respect to this ring due to the presence of the bulky isopropyl substituents. The dihedral angle between the benzene and imidazole rings is 75.15 (12)°. Three of the O atoms of the anion are disordered over two sets of sites due to rotation around one of the O-Cl bonds. The ratio of the refined occupancies is 0.591 (14):0.409 (14). In the crystal, the cation and perchlorate anion are bound by an N-H⋯O hydrogen bond. In addition, the cation-anion pairs are linked into layers parallel to (001) by multiple weak C-H⋯O hydrogen bonds.

No MeSH data available.


Related in: MedlinePlus

Part of the crystal structure, viewed along the b axis, showing layers parallel to (001) formed by weak C—H⋯O hydrogen bonds (turquoise dotted lines) and also separated layers of organic cations parallel to (101). The minor disorder component of the anion is shown as red spheres.
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fig2: Part of the crystal structure, viewed along the b axis, showing layers parallel to (001) formed by weak C—H⋯O hydrogen bonds (turquoise dotted lines) and also separated layers of organic cations parallel to (101). The minor disorder component of the anion is shown as red spheres.

Mentions: Several moderate to weak C—H⋯O inter­molecular hydrogen bonds are observed in the crystal structure (Table 1 ▸), which link mol­ecules into layers parallel to (001) (Fig. 2 ▸). It should also be noted that the crystal structure contains no residual solvent-accessible voids. However, discernible layers along (101) are observed. The low density [1.18 g mm−1] of the crystal could be associated with formation of these layers.


Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobut-yl)-N-iso-propyl-carbamo-yl]phen-yl}-1-isopropyl-1H-imidazol-3-ium perchlorate.

Hordiyenko OV, Zubatyuk RI - Acta Crystallogr E Crystallogr Commun (2015)

Part of the crystal structure, viewed along the b axis, showing layers parallel to (001) formed by weak C—H⋯O hydrogen bonds (turquoise dotted lines) and also separated layers of organic cations parallel to (101). The minor disorder component of the anion is shown as red spheres.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384572&req=5

fig2: Part of the crystal structure, viewed along the b axis, showing layers parallel to (001) formed by weak C—H⋯O hydrogen bonds (turquoise dotted lines) and also separated layers of organic cations parallel to (101). The minor disorder component of the anion is shown as red spheres.
Mentions: Several moderate to weak C—H⋯O inter­molecular hydrogen bonds are observed in the crystal structure (Table 1 ▸), which link mol­ecules into layers parallel to (001) (Fig. 2 ▸). It should also be noted that the crystal structure contains no residual solvent-accessible voids. However, discernible layers along (101) are observed. The low density [1.18 g mm−1] of the crystal could be associated with formation of these layers.

Bottom Line: The ratio of the refined occupancies is 0.591 (14):0.409 (14).In the crystal, the cation and perchlorate anion are bound by an N-H⋯O hydrogen bond.In addition, the cation-anion pairs are linked into layers parallel to (001) by multiple weak C-H⋯O hydrogen bonds.

View Article: PubMed Central - HTML - PubMed

Affiliation: Taras Shevchenko National University of Kyiv, Department of Chemistry, 64/13 Volodymyrska str., Kyiv 01601, Ukraine.

ABSTRACT
In the title salt, C26H40N3O2 (+)·ClO4 (-), the positive charge of the organic cation is delocalized between the two N atoms of the imidazole ring. The C N bond distances are 1.338 (2) and 1.327 (3) Å. The substituents on the benzene ring are rotated almost orthogonal with respect to this ring due to the presence of the bulky isopropyl substituents. The dihedral angle between the benzene and imidazole rings is 75.15 (12)°. Three of the O atoms of the anion are disordered over two sets of sites due to rotation around one of the O-Cl bonds. The ratio of the refined occupancies is 0.591 (14):0.409 (14). In the crystal, the cation and perchlorate anion are bound by an N-H⋯O hydrogen bond. In addition, the cation-anion pairs are linked into layers parallel to (001) by multiple weak C-H⋯O hydrogen bonds.

No MeSH data available.


Related in: MedlinePlus