Crystal structure and Hirshfeld surface analysis of ethane-1,2-diaminium 3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]-5-nitro-2-oxidobenzenesulfonate dihydrate

The title compound has a nonplanar conformation. In the crystal, the anions are linked to the cations and the water molecules by N—H⋯O and O—H⋯O hydrogen bonds, forming a three-dimensional network. Face-to-face π–π stacking interactions are also observed.

Herein we found the strong RAHB and intermolecular charge-assisted hydrogen bonding that was expected in the ISSN 2056-9890 In the crystal structure of the title compound, the anions are linked to the cations and two water molecules by N-HÁ Á ÁO and O-HÁ Á ÁO hydrogen bonds, forming a three-dimensional network (Table 1 and Fig. 2). Furthermore, there are face-tofacestacking interactions between the centroids of one phenyl ring (atoms C1-C6, Cg1) and the benzene ring of the 5-nitro-2-oxidobenzenesulfonate group (Cg2) [Cg1Á Á ÁCg2 a = 3.8382 (13) Å and slippage = 1.841 Å ; symmetry code: (a) x + 1, Ày + 3 2 , z + 1 2 ]. The Hirshfeld surface mapped over d norm (McKinnon et al., 2004;Spackman & Jayatilaka, 2009) for the title compound is depicted in Fig. 3. The red areas on the surface indicate short contacts as compared to the sum of the van der Waals radii, The molecular structure of the title compound. Displacement ellipsoids are drawn at the 30% probability level. H atoms are shown as spheres of arbitrary radius.

Figure 2
A view along the a axis of the packing and hydrogen bonding of the title compound.

Figure 4
The  View of the three-dimensional Hirshfeld surface of the title complex plotted over shape index.
Hirshfeld surfaces are listed in Table 2. The large number of OÁ Á ÁH/HÁ Á ÁO, HÁ Á ÁH, CÁ Á ÁH/HÁ Á ÁC, CÁ Á ÁC and CÁ Á ÁO/OÁ Á ÁC interactions suggest that van der Waals interactions and hydrogen bonding play the greatest roles in the crystal packing (Hathwar et al., 2015). A view of the Hirshfeld surface of the title complex plotted over the shape index is given in Fig. 5.

Ethane-1,2-diaminium 3-[2-(1,3-dioxo-1,3-diphenylpropan-2-ylidene)hydrazinyl]-5-nitro-2oxidobenzenesulfonate dihydrate
Crystal data 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.