In the racemic title compound, C17H15ClN2O4, which has been synthesized and the crystal structure of the solvent-free mol-ecule determined, the angle between the planes of the benzene and cyclo-propane rings is 54.29 (10)°. The mol-ecular conformation is stabilized by two weak intra-molecular C-H⋯Ocarbox-yl inter-actions. In the crystal, C-H⋯O hydrogen bonds form centrosymmetric cyclic R 2 (2)(...

In the title compound, C(16)H(12)BrFO(2)S, the 4-fluoro-phenyl ring is rotated out of the benzofuran plane, as indicated by the dihedral angle of 5.94 (5)°. The crystal structure exhibits aromatic π-π inter-actions between the benzene ring and the 4-fluoro-phenyl ring of an adjacent mol-ecule [centroid-centroid distance = 3.632 (2) Å], and a Br⋯O halogen bond with a Br⋯O distance of 3.101 (1) Å.

In the crystal structure of the title compound, C29H8F16I4O4, short I⋯I and I⋯F contacts, which can be understood as halogen bonds (XBs), represent the strongest inter-molecular inter-actions, consistent with the presence of I and F atoms, and the absence of H atoms, at the periphery of the mol-ecule. In addition, π-π stacking inter-actions between tetra-fluoro-iodo-phenyl (TFIP) groups and fiv...

The syntheses and crystal structures of N-(7-bromo-methyl-1,8-naphthyridin-2-yl)acetamide dioxane hemisolvate, C11H10BrN3O·0.5C4H8O2, (I), and bis-[N-(7-di-bromo-methyl-1,8-naphthyridin-2-yl)acetamide] dioxane hemisolvate, 2C11H9Br2N3O·0.5C4H8O2, (II), are described. The mol-ecules adopt a conformation with the N-H hydrogen pointing towards the lone electron pair of the adjacent naphthyridine N...

Self-assembly of ZnX2 (X = Cl, Br, and I) with N,N',N''-tris(2-pyridinylethyl)-1,3,5-benzenetricarboxamide (L) as a tridentate N-donor ligand yields discrete C3-symmetric trimetallic zinc(II) complexes, [Zn3X6L(MeOH)3]. These form, via π∙∙∙π interactions and NH∙∙∙∙O=C hydrogen-bonds, an ensemble constituting a unique columnar stacking structure in an abab staggered fashion. For this series of c...

The title compounds, benzyl 4-(3-chloro-2-fluorophenyl)-2-methyl-5-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxylate, C(23)H(19)ClFNO(3), (I), and 3-pyridylmethyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C(26)H(24)F(4)N(2)O(3), (II), belong to a class of 1,4-dihydropyridines whose members sometimes display calcium mod...

In the title complex, [Cu(C22H17Br2N2O2)2], the Cu(II) ion is four-coordinated in a trans-CuN2O2 square-planar geometry by two phenolate O and two imino N atoms from two deprotonated N,O-bidentate ligands. In the crystal, the packing of the mol-ecules is controlled by C-H⋯π and π-π inter-actions [centroid-centroid distances = 3.568 (3), 3.678 (2), 3.717 (3) and 3.799 (2) Å] and weak Br⋯Br halog...

The mol-ecule of the title compound, C(11)H(8)BrN(3)O, is close to planar (r.m.s. deviation of all 16 non-H atoms = 0.103 Å), a conformation stabilized by an intra-molecular N-H⋯N hydrogen bond, which generates an S(5) ring. In the crystal structure, supra-molecular chains mediated by C-H⋯O contacts (along a) are linked into a double layer via N⋯Br halogen bonds [3.207 (5) Å] and C-Br⋯π inter-a...

There are two symmetry-independent mol-ecules in the asymmetric unit of the title compound, C(13)H(13)IO(4)S. In each mol-ecule, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by aromatic π-π inter-actions between the benzene and furan ring [centroid-centroid distance = 3.866 (...

The over two dozen CYP2B structures of human, rabbit, and woodrat enzymes solved in the last decade have significantly enhanced our understanding of the structure-function relationships of drug metabolizing enzymes. More recently, an important role has emerged for halogen-π interactions in the CYP2B6 active site in substrate selectivity, explaining in part the preference for halogenated ligands...