Synthesis, crystal structure, stereochemical and Hirshfeld surface analysis of trans-di-aqua-bis-(1-phenyl-propane-1,2-di-amine-κ2N,N')nickel(II) dichloride dihydrate.

In the hydrated complex salt, [Ni(C9H14N2)2(H2O)2]Cl2·2H2O, the asymmetric unit comprises of half of the complex cation along with one chloride anion and one non-coordinating water mol-ecule. The central nickel(II) atom is located on an inversion center and is coordinated in a trans octa-hedral fashion by four N atoms from two bidentate 1,2-di-amino-1-phenyl-propane ligands in the equatorial plane, and by two oxygen atoms from two water mol-ecules occupying the axial sites. The five-membered chelate ring is in a slightly twisted envelope conformation. The crystal packing features O-H⋯Cl, N-H⋯O and N-H⋯Cl hydrogen bonds. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H⋯H (56.4%), O⋯H/H⋯O (16.4%) and H⋯Cl (13.3%) inter-actions. The crystal void volume was calculated to be 15.17%.

Synthesis, crystal structure and computational analysis of 2,7-bis-(4-chloro-phen-yl)-3,3-dimethyl-1,4-diazepan-5-one.

In the title compound, C19H20Cl2N2O, the seven-membered 1,4-diazepane ring adopts a chair conformation while the 4-chloro-phenyl substituents adopt equatorial orientations. The chloro-phenyl ring at position 7 is disordered over two positions [site occupancies 0.480 (16):0.520 (16)]. The dihedral angle between the two benzene rings is 63.0 (4)°. The methyl groups at position 3 have an axial and an equatorial orientation. The compound exists as a dimer exhibiting inter-molecular N-H⋯O hydrogen bonding with R 2 2(8) graph-set motifs. The crystal structure is further stabilized by C-H⋯O hydrogen bonds together with two C-Cl⋯π (ring) inter-actions. The geometry was optimized by DFT using the B3LYP/6-31 G(d,p) level basis set. In addition, the HOMO and LUMO energies, chemical reactivity parameters and mol-ecular electrostatic potential were calculated at the same level of theory. Hirshfeld surface analysis indicated that the most important contributions to the crystal packing are from H⋯H (45.6%), Cl⋯H/H⋯Cl (23.8%), H⋯C/C⋯H (12.6%), H⋯O/O⋯H (8.7%) and C⋯Cl/Cl⋯C (7.1%) inter-actions. Analysis of the inter-action energies showed that the dispersion energy is greater than the electrostatic energy. A crystal void volume of 237.16 Å3 is observed. A mol-ecular docking study with the human oestrogen receptor 3ERT protein revealed good docking with a score of -8.9 kcal mol-1.