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4-{[(E)-(4-Chloro-phen-yl)methyl-idene]amino}-3-{2-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1H-1,2,4-triazole-5(4H)-thione.

Fun HK, Jebas SR, Sujith KV, Kalluraya B - Acta Crystallogr Sect E Struct Rep Online (2009)

Bottom Line: The orientation of the 2-[4-(2-methyl-prop-yl)phen-yl]ethyl unit with respect to the rest of the mol-ecule is significantly different in mol-ecules E, F, H and I compared to the other independent mol-ecules.The isobutyl group of mol-ecule B is disordered over two orientations, with occupancies of 0.764 (7) and 0.236 (7).In each independent mol-ecule, a C-H⋯S hydrogen bond is observed.

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ABSTRACT
The asymmetric unit of the title compound, C(21)H(23)ClN(4)S, contains nine crystallographically independent mol-ecules, labelled A to I. The orientation of the 2-[4-(2-methyl-prop-yl)phen-yl]ethyl unit with respect to the rest of the mol-ecule is significantly different in mol-ecules E, F, H and I compared to the other independent mol-ecules. The isobutyl group of mol-ecule B is disordered over two orientations, with occupancies of 0.764 (7) and 0.236 (7). The benzene rings of the chloro-phenyl and methyl-propyl-phenyl units form dihedral angles of 21.90 (11) and 71.47 (11)°, respectively, with the triazole ring in mol-ecule A [9.15 (11) and 80.37 (11)° in B, 7.14 (11) and 84.06 (11)° in C, 25.76 (11) and 76.59 (11)° in D, 13.68 (11) and 76.82 (10)° in E, 8.38 (11) and 69.77 (10)° in F, 30.34 (11) and 78.12 (11)° in G, 21.20 (11) and 71.58 (10)° in H, and 27.65 (11) and 65.23 (11)° in I]. In each independent mol-ecule, a C-H⋯S hydrogen bond is observed. The crystal packing is stabilized by N-H⋯S and C-H⋯S hydrogen bonds, and by C-H⋯π inter-actions involving the methyl-propyl-phenyl ring.

No MeSH data available.


Related in: MedlinePlus

One of the nine independent molecules in the asymmertic unit to show clearly the atomic labelling. The other eight molecules are labelled in a similar manner.
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Fap2: One of the nine independent molecules in the asymmertic unit to show clearly the atomic labelling. The other eight molecules are labelled in a similar manner.


4-{[(E)-(4-Chloro-phen-yl)methyl-idene]amino}-3-{2-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1H-1,2,4-triazole-5(4H)-thione.

Fun HK, Jebas SR, Sujith KV, Kalluraya B - Acta Crystallogr Sect E Struct Rep Online (2009)

One of the nine independent molecules in the asymmertic unit to show clearly the atomic labelling. The other eight molecules are labelled in a similar manner.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC2969595&req=5

Fap2: One of the nine independent molecules in the asymmertic unit to show clearly the atomic labelling. The other eight molecules are labelled in a similar manner.
Bottom Line: The orientation of the 2-[4-(2-methyl-prop-yl)phen-yl]ethyl unit with respect to the rest of the mol-ecule is significantly different in mol-ecules E, F, H and I compared to the other independent mol-ecules.The isobutyl group of mol-ecule B is disordered over two orientations, with occupancies of 0.764 (7) and 0.236 (7).In each independent mol-ecule, a C-H⋯S hydrogen bond is observed.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
The asymmetric unit of the title compound, C(21)H(23)ClN(4)S, contains nine crystallographically independent mol-ecules, labelled A to I. The orientation of the 2-[4-(2-methyl-prop-yl)phen-yl]ethyl unit with respect to the rest of the mol-ecule is significantly different in mol-ecules E, F, H and I compared to the other independent mol-ecules. The isobutyl group of mol-ecule B is disordered over two orientations, with occupancies of 0.764 (7) and 0.236 (7). The benzene rings of the chloro-phenyl and methyl-propyl-phenyl units form dihedral angles of 21.90 (11) and 71.47 (11)°, respectively, with the triazole ring in mol-ecule A [9.15 (11) and 80.37 (11)° in B, 7.14 (11) and 84.06 (11)° in C, 25.76 (11) and 76.59 (11)° in D, 13.68 (11) and 76.82 (10)° in E, 8.38 (11) and 69.77 (10)° in F, 30.34 (11) and 78.12 (11)° in G, 21.20 (11) and 71.58 (10)° in H, and 27.65 (11) and 65.23 (11)° in I]. In each independent mol-ecule, a C-H⋯S hydrogen bond is observed. The crystal packing is stabilized by N-H⋯S and C-H⋯S hydrogen bonds, and by C-H⋯π inter-actions involving the methyl-propyl-phenyl ring.

No MeSH data available.


Related in: MedlinePlus