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3-Isobutyl-4-phenyl­sulfan­yl-1H-pyrazol-5-ol

The asymmetric unit of the title compound, C(13)H(16)N(2)OS, contains two independent mol­ecules (A and B). The pyrazole ring [maximum deviations = 0.0049 (17) Å in mol­ecule A and 0.0112 (19) Å in mol­ecule B] makes a dihedral angle of 70.23 (11) and 73.18 (12)° with the phenyl ring in mol­ecules A...

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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 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051470/
https://www.ncbi.nlm.nih.gov/pubmed/21523124
http://dx.doi.org/10.1107/S1600536811002170
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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 The asymmetric unit of the title compound, C(13)H(16)N(2)OS, contains two independent mol­ecules (A and B). The pyrazole ring [maximum deviations = 0.0049 (17) Å in mol­ecule A and 0.0112 (19) Å in mol­ecule B] makes a dihedral angle of 70.23 (11) and 73.18 (12)° with the phenyl ring in mol­ecules A and B, respectively. The isobutyl group in mol­ecule B is disordered over two sets of sites with a ratio of refined occupancies of 0.858 (5):0.142 (5). In the crystal, mol­ecules A and B are linked via a pair of inter­molecular N—H⋯O hydrogen bonds, generating an R (2) (2)(8) ring motif. These ring motifs are further linked into two-dimensional arrays parallel to the bc plane by inter­molecular N—H⋯O and weak C—H⋯S hydrogen bonds. The crystal is further stablized by weak π–π inter­actions [centroid–centroid distances = 3.5698 (13) and 3.5287 (12) Å].
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spelling pubmed-30514702011-04-26 3-Isobutyl-4-phenyl­sulfan­yl-1H-pyrazol-5-ol Shahani, Tara Fun, Hoong-Kun Ragavan, R. Venkat Vijayakumar, V. Sarveswari, S. Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(13)H(16)N(2)OS, contains two independent mol­ecules (A and B). The pyrazole ring [maximum deviations = 0.0049 (17) Å in mol­ecule A and 0.0112 (19) Å in mol­ecule B] makes a dihedral angle of 70.23 (11) and 73.18 (12)° with the phenyl ring in mol­ecules A and B, respectively. The isobutyl group in mol­ecule B is disordered over two sets of sites with a ratio of refined occupancies of 0.858 (5):0.142 (5). In the crystal, mol­ecules A and B are linked via a pair of inter­molecular N—H⋯O hydrogen bonds, generating an R (2) (2)(8) ring motif. These ring motifs are further linked into two-dimensional arrays parallel to the bc plane by inter­molecular N—H⋯O and weak C—H⋯S hydrogen bonds. The crystal is further stablized by weak π–π inter­actions [centroid–centroid distances = 3.5698 (13) and 3.5287 (12) Å]. International Union of Crystallography 2011-01-22 /pmc/articles/PMC3051470/ /pubmed/21523124 http://dx.doi.org/10.1107/S1600536811002170 Text en © Shahani et al. 2011 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.
3-Isobutyl-4-phenyl­sulfan­yl-1H-pyrazol-5-ol
title 3-Isobutyl-4-phenyl­sulfan­yl-1H-pyrazol-5-ol
title_full 3-Isobutyl-4-phenyl­sulfan­yl-1H-pyrazol-5-ol
title_fullStr 3-Isobutyl-4-phenyl­sulfan­yl-1H-pyrazol-5-ol
title_full_unstemmed 3-Isobutyl-4-phenyl­sulfan­yl-1H-pyrazol-5-ol
title_short 3-Isobutyl-4-phenyl­sulfan­yl-1H-pyrazol-5-ol
title_sort 3-isobutyl-4-phenyl­sulfan­yl-1h-pyrazol-5-ol
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051470/
https://www.ncbi.nlm.nih.gov/pubmed/21523124
http://dx.doi.org/10.1107/S1600536811002170
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