Dimethyl 1-cyano­methyl-1H-pyrazole-3,5-dicarboxyl­ate

The title mol­ecule, C(9)H(9)N(3)O(4), syhthesized from 1H-pyrazole-3,5-dicarboxylic acid and 2-bromo­acetonitrile, is approximately planar; the inter­planar 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 (1...

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Detalles Bibliográficos
Autor principal: Qu, Zhi-Rong
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969226/
https://www.ncbi.nlm.nih.gov/pubmed/21582910
http://dx.doi.org/10.1107/S160053680902306X
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author Qu, Zhi-Rong
author_facet Qu, Zhi-Rong
author_sort Qu, Zhi-Rong
collection PubMed
description The title mol­ecule, C(9)H(9)N(3)O(4), syhthesized from 1H-pyrazole-3,5-dicarboxylic acid and 2-bromo­acetonitrile, is approximately planar; the inter­planar 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) Å].
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spelling pubmed-29692262010-12-30 Dimethyl 1-cyano­methyl-1H-pyrazole-3,5-dicarboxyl­ate Qu, Zhi-Rong Acta Crystallogr Sect E Struct Rep Online Organic Papers The title mol­ecule, C(9)H(9)N(3)O(4), syhthesized from 1H-pyrazole-3,5-dicarboxylic acid and 2-bromo­acetonitrile, is approximately planar; the inter­planar 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) Å]. International Union of Crystallography 2009-06-20 /pmc/articles/PMC2969226/ /pubmed/21582910 http://dx.doi.org/10.1107/S160053680902306X Text en © Zhi-Rong Qu 2009 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Qu, Zhi-Rong
Dimethyl 1-cyano­methyl-1H-pyrazole-3,5-dicarboxyl­ate
title Dimethyl 1-cyano­methyl-1H-pyrazole-3,5-dicarboxyl­ate
title_full Dimethyl 1-cyano­methyl-1H-pyrazole-3,5-dicarboxyl­ate
title_fullStr Dimethyl 1-cyano­methyl-1H-pyrazole-3,5-dicarboxyl­ate
title_full_unstemmed Dimethyl 1-cyano­methyl-1H-pyrazole-3,5-dicarboxyl­ate
title_short Dimethyl 1-cyano­methyl-1H-pyrazole-3,5-dicarboxyl­ate
title_sort dimethyl 1-cyano­methyl-1h-pyrazole-3,5-dicarboxyl­ate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969226/
https://www.ncbi.nlm.nih.gov/pubmed/21582910
http://dx.doi.org/10.1107/S160053680902306X
work_keys_str_mv AT quzhirong dimethyl1cyanomethyl1hpyrazole35dicarboxylate

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