5-Cyclo­hexyl-4-methyl-1H-pyrazol-3(2H)-one monohydrate

In the title compound, C(10)H(16)N(2)O·H(2)O, the cyclo­hexane ring is in a chair conformation and its least-squares plane makes a dihedral angle of 53.68 (5)° with the approximately planar pyrazole ring [maximum deviation = 0.034 (1) Å]. Pairs of inter­molecular N—H⋯O hydrogen bonds form inversion...

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Autores principales: Shahani, Tara, Fun, Hoong-Kun, Ragavan, R. Venkat, Vijayakumar, V., Sarveswari, S.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3009194/
https://www.ncbi.nlm.nih.gov/pubmed/21588963
http://dx.doi.org/10.1107/S1600536810039164
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author Shahani, Tara
Fun, Hoong-Kun
Ragavan, R. Venkat
Vijayakumar, V.
Sarveswari, S.
author_facet Shahani, Tara
Fun, Hoong-Kun
Ragavan, R. Venkat
Vijayakumar, V.
Sarveswari, S.
author_sort Shahani, Tara
collection PubMed
description In the title compound, C(10)H(16)N(2)O·H(2)O, the cyclo­hexane ring is in a chair conformation and its least-squares plane makes a dihedral angle of 53.68 (5)° with the approximately planar pyrazole ring [maximum deviation = 0.034 (1) Å]. Pairs of inter­molecular N—H⋯O hydrogen bonds form inversion dimers between neighbouring pyrazolone mol­ecules, generating R (2) (2)(8) ring motifs. The pyrazolone and water mol­ecules are further linked by inter­molecular N—H⋯O, C—H⋯O and O—H⋯O hydrogen bonds into two-dimensional sheets parallel to the bc plane.
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spelling pubmed-30091942010-12-30 5-Cyclo­hexyl-4-methyl-1H-pyrazol-3(2H)-one monohydrate Shahani, Tara Fun, Hoong-Kun Ragavan, R. Venkat Vijayakumar, V. Sarveswari, S. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(10)H(16)N(2)O·H(2)O, the cyclo­hexane ring is in a chair conformation and its least-squares plane makes a dihedral angle of 53.68 (5)° with the approximately planar pyrazole ring [maximum deviation = 0.034 (1) Å]. Pairs of inter­molecular N—H⋯O hydrogen bonds form inversion dimers between neighbouring pyrazolone mol­ecules, generating R (2) (2)(8) ring motifs. The pyrazolone and water mol­ecules are further linked by inter­molecular N—H⋯O, C—H⋯O and O—H⋯O hydrogen bonds into two-dimensional sheets parallel to the bc plane. International Union of Crystallography 2010-10-09 /pmc/articles/PMC3009194/ /pubmed/21588963 http://dx.doi.org/10.1107/S1600536810039164 Text en © Shahani et al. 2010 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
Shahani, Tara
Fun, Hoong-Kun
Ragavan, R. Venkat
Vijayakumar, V.
Sarveswari, S.
5-Cyclo­hexyl-4-methyl-1H-pyrazol-3(2H)-one monohydrate
title 5-Cyclo­hexyl-4-methyl-1H-pyrazol-3(2H)-one monohydrate
title_full 5-Cyclo­hexyl-4-methyl-1H-pyrazol-3(2H)-one monohydrate
title_fullStr 5-Cyclo­hexyl-4-methyl-1H-pyrazol-3(2H)-one monohydrate
title_full_unstemmed 5-Cyclo­hexyl-4-methyl-1H-pyrazol-3(2H)-one monohydrate
title_short 5-Cyclo­hexyl-4-methyl-1H-pyrazol-3(2H)-one monohydrate
title_sort 5-cyclo­hexyl-4-methyl-1h-pyrazol-3(2h)-one monohydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3009194/
https://www.ncbi.nlm.nih.gov/pubmed/21588963
http://dx.doi.org/10.1107/S1600536810039164
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