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Crystal structure of 3-(thio-phen-2-yl)-5-p-tolyl-4,5-di-hydro-1H-pyrazole-1-carbo-thio-amide.

Naveen S, Pavithra G, Abdoh M, Ajay Kumar K, Warad I, Lokanath NK - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The carbothi-amide group [C(=S)-N] is inclined to the pyrazole ring mean plane by 16.8 (2)°.In the crystal, mol-ecules are linked by N-H⋯S hydrogen bonds, forming chains propagating along [010].Between the chains there are weak parallel slipped π-π inter-actions involving inversion-related thio-phene and pyrazole rings [inter-centroid distance = 3.7516 (14) Å; inter-planar distance = 3.5987 (10) Å; slippage = 1.06 Å].

View Article: PubMed Central - HTML - PubMed

Affiliation: Institution of Excellence, University of Mysore, Manasagangotri, Mysore 570 006, India.

ABSTRACT
In the title compound, C15H15N3S2, the central pyrazole ring adopts a twisted conformation on the -CH-CH2- bond. Its mean plane makes dihedral angles of 7.19 (12) and 71.13 (11)° with those of the thio-phene and toluene rings, respectively. The carbothi-amide group [C(=S)-N] is inclined to the pyrazole ring mean plane by 16.8 (2)°. In the crystal, mol-ecules are linked by N-H⋯S hydrogen bonds, forming chains propagating along [010]. Within the chains, there are N-H⋯π inter-actions present. Between the chains there are weak parallel slipped π-π inter-actions involving inversion-related thio-phene and pyrazole rings [inter-centroid distance = 3.7516 (14) Å; inter-planar distance = 3.5987 (10) Å; slippage = 1.06 Å].

No MeSH data available.


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A view along the a axis of the crystal packing of the title compound. The hydrogen bonds and C—H⋯π inter­actions are shown as dashed lines (see Table 1 ▸ for details). C-bound H atoms have been omitted for clarity.
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fig2: A view along the a axis of the crystal packing of the title compound. The hydrogen bonds and C—H⋯π inter­actions are shown as dashed lines (see Table 1 ▸ for details). C-bound H atoms have been omitted for clarity.

Mentions: In the crystal, mol­ecules are linked by N—H⋯S hydrogen bonds, forming chains propagating along [010]. Within the chains there are N—H⋯π inter­actions involving the toluene ring (Fig. 2 ▸ and Table 1 ▸). Between the chains there are weak parallel slipped π–π inter­actions involving inversion-related thio­phene and pyrazole rings [Cg1⋯Cg2i = 3.7516 (14) Å; inter-planar distance = 3.5987 (10) Å; slippage = 1.06 Å; Cg1 and Cg2 are the centroids of rings S1/C2–C5 and N7/N8/C8–C10, respectively; symmetry code: (i) −x + 2, −y + 1, −z + 1].


Crystal structure of 3-(thio-phen-2-yl)-5-p-tolyl-4,5-di-hydro-1H-pyrazole-1-carbo-thio-amide.

Naveen S, Pavithra G, Abdoh M, Ajay Kumar K, Warad I, Lokanath NK - Acta Crystallogr E Crystallogr Commun (2015)

A view along the a axis of the crystal packing of the title compound. The hydrogen bonds and C—H⋯π inter­actions are shown as dashed lines (see Table 1 ▸ for details). C-bound H atoms have been omitted for clarity.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4518985&req=5

fig2: A view along the a axis of the crystal packing of the title compound. The hydrogen bonds and C—H⋯π inter­actions are shown as dashed lines (see Table 1 ▸ for details). C-bound H atoms have been omitted for clarity.
Mentions: In the crystal, mol­ecules are linked by N—H⋯S hydrogen bonds, forming chains propagating along [010]. Within the chains there are N—H⋯π inter­actions involving the toluene ring (Fig. 2 ▸ and Table 1 ▸). Between the chains there are weak parallel slipped π–π inter­actions involving inversion-related thio­phene and pyrazole rings [Cg1⋯Cg2i = 3.7516 (14) Å; inter-planar distance = 3.5987 (10) Å; slippage = 1.06 Å; Cg1 and Cg2 are the centroids of rings S1/C2–C5 and N7/N8/C8–C10, respectively; symmetry code: (i) −x + 2, −y + 1, −z + 1].

Bottom Line: The carbothi-amide group [C(=S)-N] is inclined to the pyrazole ring mean plane by 16.8 (2)°.In the crystal, mol-ecules are linked by N-H⋯S hydrogen bonds, forming chains propagating along [010].Between the chains there are weak parallel slipped π-π inter-actions involving inversion-related thio-phene and pyrazole rings [inter-centroid distance = 3.7516 (14) Å; inter-planar distance = 3.5987 (10) Å; slippage = 1.06 Å].

View Article: PubMed Central - HTML - PubMed

Affiliation: Institution of Excellence, University of Mysore, Manasagangotri, Mysore 570 006, India.

ABSTRACT
In the title compound, C15H15N3S2, the central pyrazole ring adopts a twisted conformation on the -CH-CH2- bond. Its mean plane makes dihedral angles of 7.19 (12) and 71.13 (11)° with those of the thio-phene and toluene rings, respectively. The carbothi-amide group [C(=S)-N] is inclined to the pyrazole ring mean plane by 16.8 (2)°. In the crystal, mol-ecules are linked by N-H⋯S hydrogen bonds, forming chains propagating along [010]. Within the chains, there are N-H⋯π inter-actions present. Between the chains there are weak parallel slipped π-π inter-actions involving inversion-related thio-phene and pyrazole rings [inter-centroid distance = 3.7516 (14) Å; inter-planar distance = 3.5987 (10) Å; slippage = 1.06 Å].

No MeSH data available.


Related in: MedlinePlus