Acta Crystallographica Section E: Crystallographic Communications最新文献

In the bicyclic title compound, C₃₃H₂₉ClN₂O₂, the two piperidine rings of the di­aza­bicylco moiety adopt distorted-chair conformations.

In the title compound, C₃₃H₂₉ClN₂O₂, the two piperidine rings of the di­aza­bicyclo moiety adopt distorted-chair conformations. Inter­molecular C—H⋯π inter­actions are mainly responsible for the crystal packing. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter­actions contribute most to the crystal packing (52.3%). The mol­ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–31 G(d,p) level and is compared with the experimentally determined mol­ecular structure in the solid state.

The di­hydro­imidazole ring in the title mol­ecule is slightly distorted and the lone pair on the tri-coordinate nitro­gen atom is involved in intra-ring π bonding. In the crystal, C—H⋯O hydrogen bonds form inversion dimers, which are connected along the a- and c-axis directions by additional C—H⋯O hydrogen bonds, forming layers parallel to the ac plane.

The di­hydro­imidazole ring in the title mol­ecule, C₂₀H₂₀N₂O₃S, is slightly distorted and the lone pair on the tri-coordinate nitro­gen atom is involved in intra-ring π bonding. The methyl­sulfanyl substituent lies nearly in the plane of the five-membered ring while the ester substituent is rotated well out of that plane. In the crystal, C—H⋯O hydrogen bonds form inversion dimers, which are connected along the a- and c-axis directions by additional C—H⋯O hydrogen bonds, forming layers parallel to the ac plane. The major contributors to the Hirshfeld surface are C⋯H/H⋯C, O⋯H/H⋯O and S⋯H/H⋯S contacts at 20.5%, 14.7% and 4.9%, respectively.

In the crystal, mol­ecules are linked by inter­molecular N—H⋯O, C—H⋯O and C—H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, pairs of mol­ecules along the c axis are connected by C—H⋯π inter­actions.

This study presents the synthesis, characterization and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromo­phen­yl)-1,2,3,4-tetra­hydro­quinolin-4-yl]pyrrolidin-2-one, C₁₉H₁₈Br₂N₂O. In the title compound, the pyrrolidine ring adopts a distorted envelope configuration. In the crystal, mol­ecules are linked by inter­molecular N—H⋯O, C—H⋯O and C—H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, pairs of mol­ecules along the c axis are connected by C—H⋯π inter­actions. According to a Hirshfeld surface study, H⋯H (36.9%), Br⋯H/H⋯Br (28.2%) and C⋯H/H⋯C (24.3%) inter­actions are the most significant contributors to the crystal packing.

The title compound represents a ionic mixed-valent tin(II)–tin(IV) compound with the bivalent tin atom as central atom of the cation and the tetra­valent tin atom as central atom of the anion. Regarding the first and second coordination sphere, the bivalent tin atom is fourfold, seesaw and fivefold, trapezoid–pyramidal coordinated while the tetra­valent tin atom exhibits an octa­hedral coordination.

In the title compound, bis­[aqua­(2,2′-bi­pyridine)­fluorido­tin(II)] hexa­fluorido­tin(IV), [SnF(C₁₀H₈N₂)(H₂O)]₂[SnF₆], an ionic mixed-valent tin(II)–tin(IV) compound, the bivalent tin atom is the center atom of the cation and the tetra­valent tin atom is the center atom of the anion. With respect to the first coordination sphere, the cation is monomeric, with the tin(II) atom having a fourfold seesaw coordination with a fluorine atom in an equatorial position, a water mol­ecule in an axial position and the two nitro­gen atoms of the chelating 2,2′-bi­pyridine ligand in the remaining axial and equatorial positions. The bond lengths and angles of this hypervalent first coordination sphere are described by 2c–2e and 3c–4e bonds, respectively, all of which are based on the orthogonal 5p orbitals of the tin atom. In the second coordination sphere, which is based on an additional, very long tin–fluorine bond that leads to dimerization of the cation, the tin atom is trapezoidal–pyramidally coordinated. The tetra­valent tin atom of the centrosymmetric anion has an octa­hedral coordination. The differences in its tin–fluorine bond lengths are attributed to hydrogen bonding, as the two of the four fluorine atoms are each involved in two hydrogen bonds, linking anions and cations together to form strands.

The crystal structure of mononuclear di­chlorido­palladium(II) complex with 2-(3-cyclo­pentyl-1,2,4-triazol-5-yl)pyridine is reported and discussed.

This study presents the synthesis, characterization and Hirshfeld surface analysis of the title mononuclear complex, [PdCl₂(C₁₂H₁₄N₄)]·C₃H₇NO. The compound crystalizes in the P2₁/c space group of the monoclinic system. The asymmetric unit contains one neutral complex Pd(HL^c-Pe)Cl₂ [HL^c-Pe is 2-(3-cyclo­pentyl-1,2,4-triazol-5-yl)pyridine] and one mol­ecule of DMF as a solvate. The Pd atom has a square-planar coordination. In the crystal, mol­ecules are linked by inter­molecular N—H⋯O and C—H⋯N hydrogen bonds, forming layers parallel to the bc plane. A Hirshfeld surface analysis showed that the H⋯H contacts dominate the crystal packing with a contribution of 41.4%. The contribution of the N⋯H/H⋯N and H⋯O/O⋯H inter­actions is somewhat smaller, amounting to 12.4% and 5%, respectively.