ABSTRACT: In the title compound, C(15)H(12)N(2)O(2), the seven-membered ring bearing the three methyl-ene C atoms displays a puckered conformation, with the methyl-ene C atoms deviating from the plane of the benzene ring by 0.05?(1), 0.98?(1) and 1.04?(1)?Å. The phenanthroline unit is not planar; the dihedral angles between this benzene ring and the other pyridyl rings are 9.62?(4) and 9.31?(4)°. The crystal packing is stabilized by ?-? inter-actions between two phenanthroline ring systems, forming a centrosymmetric dimer with a centroid-centroid distance of 3.656?(1)?Å.
Project description:In the title compound, C10H4Cl2O3, a dichlorinated 3-formyl-chromone derivative, the fused-ring system is slightly puckered [dihedral angle between the benzene and pyran rings = 3.66?(10)°]. The dihedral angle between the pyran ring and the formyl plane is 8.64?(7)°. In the crystal, mol-ecules are linked through ?-? stacking inter-actions [centroid-centroid distance between the benzene and pyran rings = 3.727?(2)?Å], C-H?O hydrogen bonds and short C?O contacts [2.838?(4)?Å]. Halogen bonds between the formyl O atoms and the Cl atoms at the 7-position [Cl?O = 2.984?(3)?Å, C-Cl?O = 170.83?(12)° and Cl?O-C = 116.05?(19)°] are also formed along the a axis, resulting in helical structures constructed by C-H?O hydrogen bonds and Cl?O halogen bonds along the b axis. In addition, type II halogen-halogen contacts between the chlorine atoms at the 7- and 8-positions [Cl?Cl = 3.519?(2)?Å, C-Cl?Cl = 171.24?(10)° and 88.74?(11)°] are observed.
Project description:In the title compound, C18H13Cl2N3OS, the eight atoms comprising the central imidazo/thia-diazo-lethia-diazole residue are coplanar (r.m.s. deviation = 0.009?Å). The dihedral angle of 8.72?(13)° between the dichloro-benzene and tolyl rings reflects a twist about the O-C(benzene) bond; the Cm-O-Cb-Cb torsion angle = -168.5?(2)° (m = methyl-ene C and b is benzene C). Supra-molecular tapes along the b axis are found in the crystal structure which are mediated by ?-? inter-actions occurring between centrosymmetrically related thia-diazole rings [inter-ring centroid distance = 3.6907?(16)?Å] and between the benzene and tolyl rings [inter-ring centroid distance = 3.7597?(16)?Å].
Project description:In the title dinuclear complex, [Ni(2)(C(8)H(7)O(2))(4)(C(12)H(8)N(2))(2)(H(2)O)], each Ni(II) atom is six-coordinated by three carboxylate O atoms from three 4-methyl-benzoate ligands, two N atoms from two 1,10-phenanthroline ligands, and one ?(2)-bridging aqua ligand. The dimeric complex is located on a crystallographic twofold axis and each Ni atom displays a distorted octa-hedral coordination geometry. The crystal structure is stabilized via intra-molecular hydrogen bonding of the bridging water mol-ecule and the uncoordinated carboxyl-ate O atoms, and by C-H?O and ?-? stacking inter-actions [centroid-centroid distances between neighbouring phenanthroline ring systems and between the benzene ring of a 4-methyl-benzoate unit and a phenanthroline ring system are 3.662?(2) and 3.611?(3)?Å, respectively].
Project description:In the title mol-ecule, C(24)H(16)N(4)O·H(2)O, the benzene ring of the 1,10-phenanthroline group and that of the 2-phenyl-pyridine group are respectively twisted by 67.9?(1) and 15.3?(3)° from the carbamoyl group defined by the plane of the O=C-N group of atoms. The water mol-ecule is hydrogen bonded to one of the phenanthroline N atoms. In the crystal structure, significant ?-? stacking inter-actions occur, with centroid-to-centroid separations in the range 3.567-3.681?(2)?Å.
Project description:In the title molecule, C(21)H(14)N(2)O(2), the anthracenyl system is approximately planar [maximum deviation = 0.056?(4)?Å] and is oriented at a dihedral angle of 73.6?(1)° with respect to the benzene ring. An intra-molecular C-H?N hydrogen bond generates an S(6) ring motif. The crystal packing is stabilized by C-H?? and ?-? inter-actions [centroid-centroid distances of 3.688?(2), 3.656?(1) and 3.716?(2)?Å].
Project description:The mol-ecule of the title compound, C(24)H(24)O(5), has crystallographic twofold symmetry, with the central O atom lying on the rotation axis. The dihedral angle between the best planes of the benzene rings fused to the oxepine fragment is 38.5?(1)°. The dioxine ring adopts a twist form with the ethyl-ene group C atoms deviating by 0.472?(5) and -0.248?(6)?Å from the plane defined by the remaining ring atoms.
Project description:In the title compound, C17H15NO2S, the thia-zepine ring adopts a slightly distorted twist-boat conformation. The dihedral angle between the mean plane of the benzo-thia-zepin ring system and the benzene ring is 65.7?(1)°. In the crystal, pairs of N-H?O hydrogen bonds link inversion-related mol-ecules into dimers, generating R2 (2) (8) ring motifs. These dimers are further linked by C-H?? and ?-? inter-actions [inter-centroid distance between the benzene rings of the benzo-thia-zepine unit = 3.656?(3)?Å] into a three-dimensional supra-molecular network.
Project description:In the title mol-ecule, C(17)H(15)NO(5)S, the dihedral angle between the essentially planar atoms of the tosyl moiety (the S atom and the seven tolyl C atoms) and the phthalimide moiety is 6.089?(3)°. The mol-ecule is folded about the ethyl-ene bridge, adopting a staggered conformation such that the benzene ring of the tosyl group and the five-membered ring of the phthalimide moiety have a face-to-face orientation with a centroid-to-centroid separation of 3.7454?(12)?Å. The crystal structure is stabilized by weak inter-molecular ?-? inter-actions between symmetry-related five-membered rings of the phthalimide groups, with a centroid-to-centroid distance of 3.3867?(11)?Å. The compound is used for the attachment of a suitable chelate functionality for radiolabeling purposes.
Project description:The title mol-ecule, C(14)H(14)O(4), lies on a twofold rotation axis that bis-ects the central benzene ring, with only one half-mol-ecule in the asymmetric unit. The pyran-one systems adopt distorted twist- boat conformations, with the two methyl-ene C atoms displaced by 0.537?(1) and 0.163?(2)?Å from the best-fit plane through the remaining five C and O atoms (r.m.s. deviation = 0.073?Å). In the crystal, bifurcated C-H?(O,O) hydrogen bonds link pairs of adjacent mol-ecules in an obverse fashion, stacking mol-ecules along c. These contacts are further stabilized by very weak ?-? inter-actions between adjacent benzene rings with centroid-centroid distances of 4.1951?(4)?Å. Additional C-H?O contacts link these stacks, giving a three-dimensional network.
Project description:In the title mol-ecule, C(21)H(18)N(2), the mean plane of the benzene ring of the mesityl group forms a dihedral angle of 82.69?(4)° with that of the phenanthroline ring system. The crystal structure is stabilized by ?-? stacking inter-actions between the phenanthroline system and the benzene ring of the mesityl group of a symmetry-related mol-ecule, with centroid-centroid distances of 3.7776?(14) and 3.7155?(13)?Å.