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3,4,7-Trimethyl-2-(4-methyl-phen-yl)-2H-pyrazolo-[3,4-d]pyridazin-5-ium thio-cyanate.

ABSTRACT: 1,1'-[5-Methyl-1-(4-methyl-phen-yl)-1H-pyrazole-3,4-di-yl)di-ethan-one condenses with thio-semicarbazide in the presence of acetic acid to form the title salt, C(15)H(17)N(4) (+)·NCS(-). The fused-ring system of the cation is almost planar (r.m.s. deviation = 0.020?Å) and the aromatic substituent is aligned at an angle of 48.2?(1)° with respect to the mean plane of the fused-ring system. The N atom at the 5-position is protonated and forms a N-H?N hydrogen bond to the thio-cyanate cointer-ion.

SUBMITTER: Abdel-Aziz HA

PROVIDER: S-EPMC3011493 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

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3,4,7-Trimethyl-2-(4-methyl-phen-yl)-2H-pyrazolo-[3,4-d]pyridazin-5-ium thio-cyanate.

Abdel-Aziz Hatem A HA Bari Ahmed A Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20101127 Pt 12

1,1'-[5-Methyl-1-(4-methyl-phen-yl)-1H-pyrazole-3,4-di-yl)di-ethan-one condenses with thio-semicarbazide in the presence of acetic acid to form the title salt, C(15)H(17)N(4) (+)·NCS(-). The fused-ring system of the cation is almost planar (r.m.s. deviation = 0.020 Å) and the aromatic substituent is aligned at an angle of 48.2 (1)° with respect to the mean plane of the fused-ring system. The N atom at the 5-position is protonated and forms a N-H⋯N hydrogen bond to the thio-cyanate cointer-ion. ...[more]

PMID: 21589616

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