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2-Methyl-5-[(3-methyl-4-nitro-benz-yl)sulfan-yl]-1,3,4-thia-diazole.

Fun HK, Chantrapromma S, Chandrakantha B, Isloor AM, Shetty P - Acta Crystallogr Sect E Struct Rep Online (2010)

Bottom Line: In the crystal, mol-ecules are arranged into screw chains along the c axis.These chains are stacked along the b axis.Weak inter-molecular C-H⋯O and C-H⋯π inter-actions and a short C⋯O contact [3.005 (7) Å] are present.

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ABSTRACT
The mol-ecule of the title thia-diazole derivative, C(11)H(11)N(3)O(2)S(2), has a butterfly-like structure and the whole mol-ecule is disordered with a site-occupancy ratio of 0.629 (4):0.371 (4). The mol-ecule is disordered in such a way that the 3-methyl-4-nitro-phenyl units of the major and minor components are approximately related by 180° rotation around the C-N bond axis. The dihedral angle between the 1,3,4-thia-diazole and benzene rings is 70.8 (4)° in the major component and 74.9 (6)° in the minor component. In the crystal, mol-ecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak inter-molecular C-H⋯O and C-H⋯π inter-actions and a short C⋯O contact [3.005 (7) Å] are present.

No MeSH data available.


Related in: MedlinePlus

The molecular structure of the title compound, showing 50% probability displacement ellipsoids and the atom-numbering scheme. Open bond show the minor A component.
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Fap1: The molecular structure of the title compound, showing 50% probability displacement ellipsoids and the atom-numbering scheme. Open bond show the minor A component.


2-Methyl-5-[(3-methyl-4-nitro-benz-yl)sulfan-yl]-1,3,4-thia-diazole.

Fun HK, Chantrapromma S, Chandrakantha B, Isloor AM, Shetty P - Acta Crystallogr Sect E Struct Rep Online (2010)

The molecular structure of the title compound, showing 50% probability displacement ellipsoids and the atom-numbering scheme. Open bond show the minor A component.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3050181&req=5

Fap1: The molecular structure of the title compound, showing 50% probability displacement ellipsoids and the atom-numbering scheme. Open bond show the minor A component.
Bottom Line: In the crystal, mol-ecules are arranged into screw chains along the c axis.These chains are stacked along the b axis.Weak inter-molecular C-H⋯O and C-H⋯π inter-actions and a short C⋯O contact [3.005 (7) Å] are present.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
The mol-ecule of the title thia-diazole derivative, C(11)H(11)N(3)O(2)S(2), has a butterfly-like structure and the whole mol-ecule is disordered with a site-occupancy ratio of 0.629 (4):0.371 (4). The mol-ecule is disordered in such a way that the 3-methyl-4-nitro-phenyl units of the major and minor components are approximately related by 180° rotation around the C-N bond axis. The dihedral angle between the 1,3,4-thia-diazole and benzene rings is 70.8 (4)° in the major component and 74.9 (6)° in the minor component. In the crystal, mol-ecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak inter-molecular C-H⋯O and C-H⋯π inter-actions and a short C⋯O contact [3.005 (7) Å] are present.

No MeSH data available.


Related in: MedlinePlus