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Dimethyl 1-(4-cyano-benz-yl)-1H-pyrazole-3,5-dicarboxyl-ate.

ABSTRACT: The title compound, C(15)H(13)N(3)O(4), was synthesized from dimethyl 1H-pyrazole-3,5-dicarboxyl-ate and 4-(bromo-meth-yl)benzonitrile. The inter-planar angle between the pyrazole and cyano-benzyl ring planes is 71.74?(17)° and an intramolecular C-H?O interaction occurs. The crystal structure is stabilized by ?-? stacking inter-actions between the neighbouring pyrazole and benzene rings [centroid-centroid distances of 3.5074?(16) and 3.9401?(15)?Å, respectively]. One of the methyl groups is disordered over two positions of equal occupancy.

SUBMITTER: Xiao J

PROVIDER: S-EPMC2977840 | biostudies-other | 2009

REPOSITORIES: biostudies-other

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Dimethyl 1-(4-cyano-benz-yl)-1H-pyrazole-3,5-dicarboxyl-ate.

Xiao Jie J Zhao Hong H

Acta crystallographica. Section E, Structure reports online 20090430 Pt 5

The title compound, C(15)H(13)N(3)O(4), was synthesized from dimethyl 1H-pyrazole-3,5-dicarboxyl-ate and 4-(bromo-meth-yl)benzonitrile. The inter-planar angle between the pyrazole and cyano-benzyl ring planes is 71.74 (17)° and an intramolecular C-H⋯O interaction occurs. The crystal structure is stabilized by π-π stacking inter-actions between the neighbouring pyrazole and benzene rings [centroid-centroid distances of 3.5074 (16) and 3.9401 (15) Å, respectively]. One of the methyl groups is diso ...[more]

PMID: 21583977

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