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Supramolecular assembly of diethyl 1 H ‐pyrazole‐3,5‐dicarboxylate 0.33‐hydrate
Author(s) -
FocesFoces Concepción,
Rodríguez Matias L.,
Elguero José
Publication year - 2006
Publication title -
acta crystallographica section e
Language(s) - English
Resource type - Journals
ISSN - 1600-5368
DOI - 10.1107/s1600536806025918
Subject(s) - pyrazole , conformational isomerism , hydrogen bond , chemistry , hydrate , supramolecular chemistry , crystallography , tautomer , molecule , stereochemistry , crystal structure , organic chemistry
In the title structure, C 9 H 12 N 2 O 4 ·0.33H 2 O, the molecules are present as two conformers, one of which is disordered. Another type of disorder involves N—N—H/H—N—N tautomerism. Two crystallographically independent water molecules reside on a threefold axis and some water H atoms are also disordered. Six diethyl 1 H ‐pyrazole‐3,5‐dicarboxylate molecules (three pairs of conformers) and two water molecules are assembled into a supramolecular aggregate via N—H⋯N, O w —H⋯N, O w —H⋯O w and N—H⋯O w hydrogen bonds.

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