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Leblanc Sloth posted an update 6 months ago
The crystal structures of two coordination compounds of N-benzoyl-glycine, viz. catena-poly-μ-aqua] dihydrate], ·2H2O n , 1, and catena-poly-μ-aqua] dihydrate], ·2H2O n , 2, are described. The structures of 1 and 2 were reported previously and redetermined in this work to determine the H-atom coordinates. In the isostructural compounds, the central metal is located on an inversion centre and exhibits a distorted octa-hedral geometry. A pair of terminal aqua ligands disposed trans to each other and a pair of monodentate N-benzoyl-glycinate ligands form the square base and account for four of the six vertices of the octa-hedron. A μ2-bridging aqua ligand links the bivalent metals into one-dimensional chains extending along the c-axis direction. The one-dimensional chains stabilized by O-H⋯O hydrogen bonds are inter-linked by N-H⋯O and C-H⋯O hydrogen-bonding inter-actions.The synthesis of ethyl 2- direction. There is structural evidence for intra-molecular N⋯S chalcogen bonding and inter-molecular weak C-H⋯O hydrogen bonds between adjacent zigzag tapes.In the title compound, C18H19Cl2N3, the planes of the benzene rings subtend a dihedral angle of 77.07 (10)°. In the crystal, mol-ecules are associated into inversion dimers via short Cl⋯Cl contacts . NVP-DKY709 mouse A Hirshfeld surface analysis indicates that the most important contact percentages for the different types of inter-actions are H⋯H (43.9%), Cl⋯H/H⋯Cl (22.9%), C⋯H/H⋯C (20.8%) and N⋯H/H⋯N (8.0%).The complete mol-ecule of the title hydrazine carbodi-thio-ate derivative, C32H30N4O2S4, is generated by a crystallographic twofold axis that bis-ects the di-sulfide bond. The mol-ecule is twisted about this bond with the C-S-S-C torsion angle of 90.70 (8)° indicating an orthogonal relationship between the symmetry-related halves of the mol-ecule. The conformation about the imine bond is E and there is limited delocalization of π-electron density over the CN2C residue as there is a twist about the N-N bond . An intra-molecular hydroxyl-O-H⋯N(imine) hydrogen bond closes an S(6) loop. In the crystal, methyl-ene-C-H⋯π(tol-yl) contacts assemble mol-ecules into a supra-molecular layer propagating in the ab plane the layers stack without directional inter-actions between them. The analysis of the calculated Hirshfeld surfaces confirm the importance of H⋯H contacts, which contribute 46.7% of all contacts followed by H⋯C/C⋯H contacts reflecting, in part, the C-H⋯π(tol-yl) contacts. The calculation of the inter-action energies confirm the importance of the dispersion term and the influence of the stabilizing H⋯H contacts in the inter-layer region.In the title unsymmetrical tertiary amine, C24H33NO2, which arose from the ring-opening reaction of a di-hydro-benzoxazine, two 2,4-di-methyl-phenol moieties are linked by a 6,6′-(cyclo-hexyl-aza-nedi-yl)-bis-(methyl-ene) bridge the dihedral angle between the dimethyl-phenol rings is 72.45 (7)°. The cyclo-hexyl ring adopts a chair conformation with the exocyclic C-N bond in an equatorial orientation. One of the phenol OH groups forms an intra-molecular O-H⋯N hydrogen bond, generating an S(6) ring, and a short intra-molecular C-H⋯O contact is also present. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into C(10) chains propagating along the direction. The Hirshfeld surface analysis of the title compound confirms the presence of these intra- and inter-molecular inter-actions. The corresponding fingerprint plots indicate that the most significant contacts in the crystal packing are H⋯H (76.4%), H⋯C/C⋯H (16.3%), and H⋯O/O⋯H (7.2%).In the title mol-ecule, C20H24Br2N4, the imidazo-pyridine moiety is not planar as indicated by the dihedral angle of 2.0 (2)° between the constituent rings; the 4-di-methyl-amino-phenyl ring is inclined to the mean plane of the imidazole ring by 27.4 (1)°. In the crystal, two sets of C-H⋯π(ring) inter-actions form stacks of mol-ecules extending parallel to the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (42.2%), H⋯C/C⋯H (23.1%) and H⋯Br/Br⋯H (22.3%) inter-actions. The optimized structure calculated using density functional theory (DFT) at the B3LYP/ 6-311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO-LUMO energy gap is 2.3591 eV.The title compound, C15H15NO, is an enanti-opure small mol-ecule, which has been synthesized many times, although its crystal structure was never determined. By recrystallization from a variety of solvent mixtures (pure aceto-nitrile, ethanol-water, toluene-ethanol, THF-methanol), we obtained three unsolvated polymorphs, in space groups P21 and P212121. Form I is obtained from aceto-nitrile, without admixture of other forms, whereas forms II and III are obtained simultaneously by concomitant crystallizations from alcohol-based solvent mixtures. All forms share the same supra-molecular structure, based on infinite C11(4) chain motifs formed by N-H⋯O inter-molecular hydrogen bonds, as usual for non-sterically hindered amides. However, a conformational modification of the mol-ecular structure, related to the rotation of the phenyl rings, alters the packing of the chains in the crystal structures. The orientation of the chain axis is perpendicular and parallel to the crystallographic twofold screw axis of space group P21 in forms I and II, respectively.
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