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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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View of the mol­ecular structure of the title compound, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.
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fig1: View of the mol­ecular structure of the title compound, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.

Mentions: The mol­ecular structure of the title compound is illustrated in Fig. 1 ▸. The central pyrazole ring (N7/N8/C8–C10) adopts a twisted conformation with respect to the C9—C10 bond and its mean plane makes dihedral angles of 7.19 (12) and 71.13 (11)° with the thio­phene (S1/C2–C5) and toluene (C14–C19) rings, respectively. The carbothi­amide group [C11(=S13)N12] lies in the plane of the pyrazole ring, as indicated by the torsion angles N12—C11—N8—N7 = 0.6 (3) and S13—C11—N8—N7 = 179.96 (16)°, and adopts +syn-periplanar and +anti-periplanar conformations, respectively. The title compound possess a chiral center at atom C9 but crystallized as a racemate.


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)

View of the mol­ecular structure of the title compound, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig1: View of the mol­ecular structure of the title compound, showing the atom labelling. Displacement ellipsoids are drawn at the 50% probability level.
Mentions: The mol­ecular structure of the title compound is illustrated in Fig. 1 ▸. The central pyrazole ring (N7/N8/C8–C10) adopts a twisted conformation with respect to the C9—C10 bond and its mean plane makes dihedral angles of 7.19 (12) and 71.13 (11)° with the thio­phene (S1/C2–C5) and toluene (C14–C19) rings, respectively. The carbothi­amide group [C11(=S13)N12] lies in the plane of the pyrazole ring, as indicated by the torsion angles N12—C11—N8—N7 = 0.6 (3) and S13—C11—N8—N7 = 179.96 (16)°, and adopts +syn-periplanar and +anti-periplanar conformations, respectively. The title compound possess a chiral center at atom C9 but crystallized as a racemate.

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