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S-Benzyl 3-[1-(6-methyl-pyridin-2-yl)ethyl-idene]di-thio-carbazate: crystal structure and Hirshfeld surface analysis.


ABSTRACT: In the title di-thio-carbazate ester, C16H17N3S2 (systematic name: (Z)-{[(benzyl-sulfan-yl)methane-thio-yl]amino}[1-(6-methyl-pyridin-2-yl)ethyl-idene]amine), the central methyl-idenehydrazinecarbodi-thio-ate (C2N2S2) core is almost planar (r.m.s. deviation = 0.0111?Å) and forms dihedral angles of 71.67?(3)° with the approximately orthogonally inclined thio-ester phenyl ring, and 7.16?(7)° with the approximately coplanar substituted pyridyl ring. The latter arrangement and the Z configuration about the imine-C=N bond allows for the formation of an intra-molecular hydrazine-N-H?N(pyrid-yl) hydrogen bond that closes an S(6) loop. In the crystal, phenyl-C-H?S(thione), methyl-ene-C-H??(pyrid-yl), methyl-ene- and phenyl-C-H??(phen-yl) contacts connect mol-ecules into supra-molecular layers propagating in the bc plane; the layers stack along the a axis with no directional inter-actions between them. The analysis of the Hirshfeld surface indicates the relative importance of an intra-layer phenyl-H?H(pyrid-yl) contact upon the mol-ecular packing.

SUBMITTER: Omar SA 

PROVIDER: S-EPMC5956350 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature

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<i>S</i>-Benzyl 3-[1-(6-methyl-pyridin-2-yl)ethyl-idene]di-thio-carbazate: crystal structure and Hirshfeld surface analysis.

Omar Siti Aminah SA   Chah Chee Keong CK   Ravoof Thahira B S A TBSA   Jotani Mukesh M MM   Tiekink Edward R T ERT  

Acta crystallographica. Section E, Crystallographic communications 20180131 Pt 2


In the title di-thio-carbazate ester, C<sub>16</sub>H<sub>17</sub>N<sub>3</sub>S<sub>2</sub> (systematic name: (<i>Z</i>)-{[(benzyl-sulfan-yl)methane-thio-yl]amino}[1-(6-methyl-pyridin-2-yl)ethyl-idene]amine), the central methyl-idenehydrazinecarbodi-thio-ate (C<sub>2</sub>N<sub>2</sub>S<sub>2</sub>) core is almost planar (r.m.s. deviation = 0.0111 Å) and forms dihedral angles of 71.67 (3)° with the approximately orthogonally inclined thio-ester phenyl ring, and 7.16 (7)° with the approximately  ...[more]

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