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Isopropyl 2,2-bis-(4-bromo-phen-yl)-2-hy-droxy-acetate.

ABSTRACT: The title compound, C17H16Br2O3, which is a restricted commercial acaricide (common name bromo-propyl-ate), has two independent and conformationally similar mol-ecules in the asymmetric unit [dihedral angles between the planes of the two phenyl rings = 68.7?(4) and 77.4?(5)°]. The C atoms of the isopropyl group of one of the mol-ecules are disordered over two sites with occupancies of 0.638?(16) and 0.362?(16). Minor non-merohedral twinning was also present in the crystal. Inter-molecular O-H?O hydrogen-bonding inter-actions involving the hy-droxy groups and carboxyl O-atom acceptors give separate centrosymmetric homodimers through cyclic hydrogen-bonding motifs [graph set R2(2)(10)].

SUBMITTER: Smith G

PROVIDER: S-EPMC3588824 | biostudies-other | 2012 Dec

REPOSITORIES: biostudies-other

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Isopropyl 2,2-bis-(4-bromo-phen-yl)-2-hy-droxy-acetate.

Smith Graham G

Acta crystallographica. Section E, Structure reports online 20121103 Pt 12

The title compound, C17H16Br2O3, which is a restricted commercial acaricide (common name bromo-propyl-ate), has two independent and conformationally similar mol-ecules in the asymmetric unit [dihedral angles between the planes of the two phenyl rings = 68.7 (4) and 77.4 (5)°]. The C atoms of the isopropyl group of one of the mol-ecules are disordered over two sites with occupancies of 0.638 (16) and 0.362 (16). Minor non-merohedral twinning was also present in the crystal. Inter-molecular O-H⋯O ...[more]

PMID: 23468789

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Project description:The dinuclear title compound, [Nd(2)(C(9)H(7)O(3))(6)(C(10)H(8)N(2))(2)]·2C(10)H(8)N(2)·2H(2)O, was synthesized under hydro-thermal conditions. The centrosymmetric complex consists of two nine-coordinated Nd(3+) cations, six 3-hy-droxy-cinnamate anions and two chelating 2,2'-bipyridine mol-ecules. The coordination geometry around the cations can be best described as distorted tricapped trigonal-prismatic. The carboxyl-ate groups show different coordination and bridging modes. Two of them chelate to one Nd(3+) cation, two bridge the two cations in a bis-monodentate fashion, and two chelate to one and bridge monodentately to the symmetry-related Nd(3+) cation. The dinuclear mol-ecule is surrounded by two 2,2'-bipyridine solvent and two water mol-ecules. Extensive O-H⋯O and O-H⋯N hydrogen-bonding inter-actions between the components lead to the formation of a three-dimensional network.

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2,2'-[(1S,2S)-1,2-Bis(2-hy-droxy-phen-yl)ethane-1,2-di-yl]bis(isoindoline-1,3-dione) ethanol monosolvate hemihydrate.

Project description:In the title compound, C30H20N2O6·C2H6O·0.5H2O, the solvent water mol-ecule lies on a twofold rotation axis. The dihedral angle between the essentially planar isoindole ring systems [maximum deviations = 0.028?(1) and 0.022?(1)?Å] is 47.12?(5)°. The dihedral angle between the benzene rings is 81.32?(7)°. In the crystal, the components are linked into a three-dimensional network via O-H?O hydrogen bonds.

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Synthesis and crystal structures of 5,5'-(propane-2,2-di-yl)bis-(2-hy-droxy-benzaldehyde) and 5,5'-(propane-2,2-di-yl)bis-(2-hy-droxy-isophthalaldehyde).

Project description:The title compounds 5,5'-(propane-2,2-di-yl)bis-(2-hy-droxy-benzaldehyde), C17H16O4, (1), and 5,5'-(propane-2,2-di-yl)bis-(2-hy-droxy-isophthalaldehyde), C19H16O6, (2), crystallize with one mol-ecule in the asymmetric unit. In mol-ecule (1), a >C(CH3)2 group bridges two nearly planar salicyl-aldehyde groups [r.m.s deviations = 0.010 (1) and 0.025 (2) Å], each comprising a planar phenyl ring bonded with a hydroxyl and an aldehyde group. Similarly, compound (2) has the same bridging group, but it connects two nearly planar appendants [r.m.s deviations = 0.034 (1) and 0.035 (1) Å], each comprising a phenyl ring bonded with a hydroxyl and two aldehyde groups. Mol-ecule (1) exhibits a bridge angle of 109.5 (2)° with the salicyl-aldehyde planes subtending a dihedral angle of 88.4 (1)°. In contrast, mol-ecule (2) presents a bridge angle of 108.9 (2)° with its appendants subtending a dihedral angle of 79.6 (3)°. Both mol-ecules exhibit two intra-molecular O-H⋯O hydrogen bonds involving the phenolic H atoms and carboxyl O-atom acceptors. In the crystal of (2), O-H⋯O hydrogen bonds between one of the hydroxyl H atoms and a carboxyl O atom from a symmetry-related mol-ecule form a chain along [10]. In addition, (2) exhibits a strong visible luminescence when excited with ultraviolet radiation.

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