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Dimethyl 1-cyano-methyl-1H-pyrazole-3,5-dicarboxyl-ate.

ABSTRACT: The title mol-ecule, C(9)H(9)N(3)O(4), syhthesized from 1H-pyrazole-3,5-dicarboxylic acid and 2-bromo-acetonitrile, is approximately planar; the inter-planar angles between the pyrazole ring and the mean planes of the two carboxylate units and the cyanomethyl unit are 4.49?(10), 5.56?(9) and 5.03?(19)°, respectively. In the crystal, inversion dimers linked by pairs of weak C-H ?O bonds occur, and the packing is further stabilized by aromatic ?-? stacking [centroid-centroid separation = 3.793?(4)?Å].

SUBMITTER: Qu ZR

PROVIDER: S-EPMC2969226 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature

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Dimethyl 1-cyano-methyl-1H-pyrazole-3,5-dicarboxyl-ate.

Qu Zhi-Rong ZR

Acta crystallographica. Section E, Structure reports online 20090620 Pt 7

The title mol-ecule, C(9)H(9)N(3)O(4), syhthesized from 1H-pyrazole-3,5-dicarboxylic acid and 2-bromo-acetonitrile, is approximately planar; the inter-planar angles between the pyrazole ring and the mean planes of the two carboxylate units and the cyanomethyl unit are 4.49 (10), 5.56 (9) and 5.03 (19)°, respectively. In the crystal, inversion dimers linked by pairs of weak C-H ⋯O bonds occur, and the packing is further stabilized by aromatic π-π stacking [centroid-centroid separation = 3.793 (4) ...[more]

PMID: 21582910

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