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. 2021 Feb 26;6(Pt 2):x210210.
doi: 10.1107/S2414314621002108. eCollection 2021 Feb.

13-Benzyl-4,11-dihy-droxy-1,8-diphen-yl-2,9-di-thia-13-aza-dispiro-[4.1.4.3]tetra-decan-6-one

G Vinotha  1 , T V Sundar  1 , N Sharmila  2
Affiliations

13-Benzyl-4,11-dihy-droxy-1,8-diphen-yl-2,9-di-thia-13-aza-dispiro-[4.1.4.3]tetra-decan-6-one

G Vinotha et al. IUCrdata. .

Abstract

In the title compound, C30H31NO3S2, the piperidine ring adopts a distorted chair conformation. The thio-phene rings have twisted conformations about the C-C bonds. The mean plane of the piperidine ring makes a near orthogonal conformation with the toluene ring. Two of the phenyl rings in the structure are positionally disordered over two sets of sites with occupancies of 0.56 (2)/0.44 (2) and 0.672 (16)/0.328 (16). A region of disordered electron density was corrected for using the SQUEEZE [Spek (2015 ▸). Acta Cryst. C71, 9-18] routine in PLATON. The given chemical formula and other crystal data do not take into account the unknown solvent mol-ecule. In the crystal, O-H⋯O hydrogen bonds are observed along with intra-molecular S⋯H, O⋯H, C⋯H and H⋯H contacts.

Keywords: C⋯H and H⋯H contacts; Hirshfeld surface; O—H⋯O hydrogen bonds; crystal structure.

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Figures

Figure 1
Figure 1
The mol­ecular structure of the title compound with the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. H atoms are shown as circles of arbitrary radii. The minor conformations of the two disordered phenyl rings are not shown here for clarity.
Figure 2
Figure 2
An overlay of similar atoms of the title mol­ecule (green) and the related compound 2 (yellow), excluding H atoms, indicating their nearly identical conformations.
Figure 3
Figure 3
An O—H⋯O inter­action between atoms O3 and O1 of a symmetry-related mol­ecule (at 1 − x, −1 + y and 1 − z) leading to an formula image (8) ring motif.
Figure 4
Figure 4
The two-dimensional fingerprint plot for the title compound depicting the overall contribution by the various contacts.
Figure 5
Figure 5
The two-dimensional fingerprint plot for the title compound depicting the contribution percentage of O⋯H contacts.
Figure 6
Figure 6
The two-dimensional fingerprint plot for the title compound depicting the contribution percentage of S⋯H contacts.
See this image and copyright information in PMC

References

    1. Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555–1573.
    1. Bruker (2008). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
    1. Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849–854.
    1. Gans, J. & Shalloway, D. (2001). J. Mol. Graphics Modell. 19, 557–559. - PubMed
    1. Parsons, S., Flack, H. D. & Wagner, T. (2013). Acta Cryst. B69, 249–259. - PMC - PubMed

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