3-Isobutyl-4-phenylsulfanyl-1H-pyrazol-5-ol
The asymmetric unit of the title compound, C13H16N2OS, 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...
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International Union of Crystallography
2011-02-01
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Series: | Acta Crystallographica Section E |
Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536811002170 |
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doaj-02e33bf2bdb947479550c6193f31bab52020-11-25T01:27:36ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682011-02-01672o463o46410.1107/S16005368110021703-Isobutyl-4-phenylsulfanyl-1H-pyrazol-5-olTara ShahaniHoong-Kun FunR. Venkat RagavanV. VijayakumarS. SarveswariThe asymmetric unit of the title compound, C13H16N2OS, 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 R22(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]. http://scripts.iucr.org/cgi-bin/paper?S1600536811002170 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Tara Shahani Hoong-Kun Fun R. Venkat Ragavan V. Vijayakumar S. Sarveswari |
spellingShingle |
Tara Shahani Hoong-Kun Fun R. Venkat Ragavan V. Vijayakumar S. Sarveswari 3-Isobutyl-4-phenylsulfanyl-1H-pyrazol-5-ol Acta Crystallographica Section E |
author_facet |
Tara Shahani Hoong-Kun Fun R. Venkat Ragavan V. Vijayakumar S. Sarveswari |
author_sort |
Tara Shahani |
title |
3-Isobutyl-4-phenylsulfanyl-1H-pyrazol-5-ol |
title_short |
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_sort |
3-isobutyl-4-phenylsulfanyl-1h-pyrazol-5-ol |
publisher |
International Union of Crystallography |
series |
Acta Crystallographica Section E |
issn |
1600-5368 |
publishDate |
2011-02-01 |
description |
The asymmetric unit of the title compound, C13H16N2OS, 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 R22(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]. |
url |
http://scripts.iucr.org/cgi-bin/paper?S1600536811002170 |
work_keys_str_mv |
AT tarashahani 3isobutyl4phenylsulfanyl1hpyrazol5ol AT hoongkunfun 3isobutyl4phenylsulfanyl1hpyrazol5ol AT rvenkatragavan 3isobutyl4phenylsulfanyl1hpyrazol5ol AT vvijayakumar 3isobutyl4phenylsulfanyl1hpyrazol5ol AT ssarveswari 3isobutyl4phenylsulfanyl1hpyrazol5ol |
_version_ |
1725104430886420480 |