Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2010 Nov 6;66(Pt 12):o3050-1.
doi: 10.1107/S1600536810044181.

5-Isobutyl-4-phenyl-sulfonyl-1H-pyrazol-3(2H)-one

5-Isobutyl-4-phenyl-sulfonyl-1H-pyrazol-3(2H)-one

Wan-Sin Loh et al. Acta Crystallogr Sect E Struct Rep Online. .

Abstract

The title compound, C(13)H(16)N(2)O(3)S, consists of two crystallographically independent mol-ecules with similar geometries and exists in a keto form, the C=O bond lengths being 1.267 (2) and 1.254 (2) Å. In both mol-ecules, the pyrazole rings are approximately planar, with maximum deviations of 0.017 (2) and 0.010 (2) Å, and the dihedral angles between the pyrazole and phenyl rings are 83.63 (11) and 70.07 (12)°. In one mol-ecule, an intra-molecular C-H⋯O hydrogen bond with an S(6) ring motif is observed. In the crystal, inter-molecular N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into two-dimensional networks parallel to the ab plane.

PubMed Disclaimer

Figures

Fig. 1.
Fig. 1.
The molecular structure of the title compound, showing 50% probability displacement ellipsoids and the atom-numbering scheme. The dashed line indicates the intramolecular hydrogen bond.
Fig. 2.
Fig. 2.
The crystal packing of the title compound, showing two-dimensional networks parallel to the ab plane. H atoms not involved in the intermolecular interactions (dashed lines) have been omitted for clarity.

References

    1. Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1987). J. Chem. Soc. Perkin Trans. 2, pp. S1–19.
    1. Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl.34, 1555–1573.
    1. Bruker (2009). APEX2, SAINT and SADABS Bruker AXS Inc., Madison, Wisconsin, USA.
    1. Cosier, J. & Glazer, A. M. (1986). J. Appl. Cryst.19, 105–107.
    1. Loh, W.-S., Fun, H.-K., Ragavan, R. V., Vijayakumar, V. & Sarveswari, S. (2010). Acta Cryst. E66, o2925. - PMC - PubMed