6,7-Diphenyl-5-thia-7-azaspiro[2.6]nonan-8-one 5,5-dioxide

The seven-membered 1,3-thiazepan-4-one ring system, like its six- and five-membered-ring analogues, is known to be biologically active and is of potential medicinal use. The crystal structure reported is of the sulfone of a 1,3-thiazepan-4-one in which the seven-membered ring adopts a pucker-chair conformation.


Special details
Experimental.The data collection nominally covered a full sphere of reciprocal space by a combination of 5 sets of ω scans each set at different φ and/or 2θ angles and each scan (30 s exposure) covering -0.300° degrees in ω.The crystal to detector distance was 5.82 cm.

data reports data-2
IUCrData (2023).8, x230937 Geometry.All esds (except the esd in the dihedral angle between two l.s.planes) are estimated using the full covariance matrix.The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry.An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s.planes.Refinement.Refinement of F 2 against ALL reflections.The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 .The threshold expression of F 2 > 2sigma(F 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement.R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.The hydrogen atoms were placed geometrically (C-H = 0.93-0.98Å) and refined as riding on their parent atoms with U iso (H) = 1.2U eq (C).

Figure 1
Figure 1The molecular structure of the title compound with displacement ellipsoids drawn at the 50% probability level.C-H� � �O interactions are shown as dashed lines.

Figure 2
Figure 2 Packing diagram viewing down a axis, showing C-H� � �O hydrogen bonds between molecules.

Table 2
Experimental details.