Crystal structure and Hirshfeld surface analysis of (3S,3aR,6aS)-3-(1,3-diphenyl-1H-pyrazol-4-yl)-5-(4-methoxyphenyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

The relative conformations about the three chiral carbon atoms are established. The two fused five-membered rings and their N-bound aromatic substituents form a pincer-like motif. In the crystal, a combination of C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π(ring) interactions leads to the formation of layers parallel to the bc plane with the diphenylpyrrole groups protruding from both sides of the layers.


Figure 2
Detail of the intermolecular C-HÁ Á ÁO and C-HÁ Á ÁN hydrogen bonds (black and light-blue dashed lines, respectively) viewed along the a-axis direction.

Figure 3
Packing viewed along the a-axis direction with C-HÁ Á ÁO and C-HÁ Á ÁN hydrogen bonds depicted as in Fig. 2. The C-HÁ Á Á(ring) interactions are omitted for clarity.

Figure 1
The title molecule with labeling scheme and 50% probability ellipsoids. The intramolecular C-HÁ Á Á(ring) interaction is shown by a dashed line.

Figure 6
A view of the two-dimensional fingerprint plots for the title compound

Refinement
Crystal data, data collection and structure refinement details are summarized in Table 3. H atoms on C atoms were located in a difference-Fourier map and were freely refined.

Funding information
The support of NSF-MRI grant No. 1228232 for the purchase of the diffractometer and Tulane University for support of the Tulane Crystallography Laboratory are gratefully acknowledged. program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016/6 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg & Putz, 2012); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).  (5) Special details 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.