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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...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2011
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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]. |
format | Text |
id | pubmed-3051470 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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