1-(4-Methyl-phen-yl)-3-phenyl-1H-pyrazol-5-yl 4-nitro-benzene-sulfonate.

In the title mol-ecule, C(22)H(17)N(3)O(5)S, the pyrazole ring is planar (r.m.s. deviation = 0.018 Å) and forms dihedral angles of 21.45 (10) and 6.96 (10)° with the N- and C-bound benzene rings, respectively. Supra-molecular layers in the bc plane are formed in the crystal via C-H⋯O and π-π inter-actions involving the sulfonamide benzene ring inter-acting with the N- and C-bound benzene rings [centroid-centroid distances = 3.790 (2) and 3.730 (2) Å, respectively]. The crystal studied was found to be a merohedral twin (twin law 1 0 0.678, 0 -1 0, 0 0 -1), the fractional contribution of the minor component being approximately 36%.

In the title molecule, C 22 H 17 N 3 O 5 S, the pyrazole ring is planar (r.m.s. deviation = 0.018 Å ) and forms dihedral angles of 21.45 (10) and 6.96 (10) with the N-and C-bound benzene rings, respectively. Supramolecular layers in the bc plane are formed in the crystal via C-HÁ Á ÁO andinteractions involving the sulfonamide benzene ring interacting with the Nand C-bound benzene rings [centroid-centroid distances = 3.790 (2) and 3.730 (2) Å , respectively]. The crystal studied was found to be a merohedral twin (twin law 1 0 0.678, 0 1 0, 0 0 1), the fractional contribution of the minor component being approximately 36%.

Comment
The structure of the title compound is now reported in continuation of related structural studies (Wardell et al. 2012;Baddeley et al., 2012).
In the title compound, Fig. 2, the pyrazole ring is planar with a r.m.s. deviation for the fitted atoms of 0.018 Å; the maximum deviations from this plane are 0.015 (1) Å (for the N1 atom) and -0.015 (1) Å (C8). The N-and C-bound benzene rings are inclined to this plane forming dihedral angles of 21.45 (10) and 6.96 (10)°, respectively; the dihedral angle between the benzene rings is 20.42 (10)° consistent with a non-planar molecule.
Layers stack along the a axis with no specific interactions between them, Fig. 4.
A solution of 4-nitrobenzenesulfonyl chloride (2 mmol) in Me 2 CO (10 ml) was added and the reaction mixture was refluxed for 30 min, rotary evaporated and the residue was recrystallized twice from EtOH as yellow plates, M.pt: 445-447 K.

Special details
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 > 2σ(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.