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4-Benzyl-N-methyl-piperazine-1-carbothio-amide.

Alanazi AM, El-Emam AA, El-Brollosy NR, Ng SW, Tiekink ER - Acta Crystallogr Sect E Struct Rep Online (2012)

Bottom Line: The thio-urea groups are superimposable for the three mol-ecules, but there are significant conformational differences.Mol-ecules of C self-assemble into layers in the ac plane via C-H⋯S inter-actions.The layers stack along the b axis with no specific inter-actions between them.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
The asymmetric unit in the title thio-urea derivative, C(13)H(19)N(3)S, comprises three independent mol-ecules (A, B and C). The thio-urea groups are superimposable for the three mol-ecules, but there are significant conformational differences. Mol-ecules A and B are approximate mirror images of each other, and mol-ecule C has an inter-mediate conformation. The dihedral angles between the thio-urea groups and the phenyl rings are 52.10 (5), 63.29 (5) and 66.46 (6)° in mol-ecules A, B and C, respectively. Each independent mol-ecule self-associates into a supra-molecular chain along [100] via N-H⋯S hydrogen bonds. Mol-ecules of A and B assemble into layers four mol-ecules thick in the ac plane via C-H⋯S and C-H⋯π inter-actions. Mol-ecules of C self-assemble into layers in the ac plane via C-H⋯S inter-actions. The layers stack along the b axis with no specific inter-actions between them.

No MeSH data available.


Related in: MedlinePlus

A view of the linear supramolecular chain along [100] in (I) for the S1-containing molecule. The N—H···S hydrogen bonds are shown as orange dashed lines.
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Fap3: A view of the linear supramolecular chain along [100] in (I) for the S1-containing molecule. The N—H···S hydrogen bonds are shown as orange dashed lines.


4-Benzyl-N-methyl-piperazine-1-carbothio-amide.

Alanazi AM, El-Emam AA, El-Brollosy NR, Ng SW, Tiekink ER - Acta Crystallogr Sect E Struct Rep Online (2012)

A view of the linear supramolecular chain along [100] in (I) for the S1-containing molecule. The N—H···S hydrogen bonds are shown as orange dashed lines.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3295486&req=5

Fap3: A view of the linear supramolecular chain along [100] in (I) for the S1-containing molecule. The N—H···S hydrogen bonds are shown as orange dashed lines.
Bottom Line: The thio-urea groups are superimposable for the three mol-ecules, but there are significant conformational differences.Mol-ecules of C self-assemble into layers in the ac plane via C-H⋯S inter-actions.The layers stack along the b axis with no specific inter-actions between them.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
The asymmetric unit in the title thio-urea derivative, C(13)H(19)N(3)S, comprises three independent mol-ecules (A, B and C). The thio-urea groups are superimposable for the three mol-ecules, but there are significant conformational differences. Mol-ecules A and B are approximate mirror images of each other, and mol-ecule C has an inter-mediate conformation. The dihedral angles between the thio-urea groups and the phenyl rings are 52.10 (5), 63.29 (5) and 66.46 (6)° in mol-ecules A, B and C, respectively. Each independent mol-ecule self-associates into a supra-molecular chain along [100] via N-H⋯S hydrogen bonds. Mol-ecules of A and B assemble into layers four mol-ecules thick in the ac plane via C-H⋯S and C-H⋯π inter-actions. Mol-ecules of C self-assemble into layers in the ac plane via C-H⋯S inter-actions. The layers stack along the b axis with no specific inter-actions between them.

No MeSH data available.


Related in: MedlinePlus