The reaction of isotope-substituted hydrated iodide I(H182O)− with ozone: the reactive influence of the solvent water molecule

We report an investigation of the reaction of isotope-substituted hydrated iodide I(H182O)− with ozone 16O3 to examine the involvement of the water molecules in the oxidation reactions that terminate with the formation of IO3−.

(2,2′-Bipyridine-κ2 N,N′)(pyridine-2,6-dicarboxylato-κ2 N,O)palladium(II) monohydrate

In the title compound, [Pd(C7H3NO4)(C10H8N2)]·H2O, the PdII cation is four-coordinated in a distorted square-planar coordination geometry defined by the two N atoms of the 2,2′-bipyridine ligand, one O atom and one N atom from the pyridine-2,6-dicarboxylate anion. The complex and solvent water molecule are linked by intermolecular hydrogen bonds. In the crystal, the complex molecules are stacked in columns along the a axis.

(10R,13R)-17-(6-Hydroxy-5-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol hemihydrate: a bioactive steroid isolated from the Indian herbArtemisia reticulata

The title tetracyclic steroidal compound, C27H46O2·0.5H2O, crystallized as a monohydrate with two independent molecules (1and2) in the asymmetric unit. In both molecules, the conformations of the three cyclohexane rings (A,BandC) are chair, half-chair and chair, respectively. The fourth ring,D, has a twisted conformation on the bond linking theDandCrings. The crystal structure is stabilized by hydrogen bonding with the two independent molecules being linked through the solvent water moleculeviavarious O—H...O hydrogen bonds, forming layers parallel to (-101).

5,31-Diaza-2,8,15,18,21,28,34,41,44,47-decaoxaheptacyclo[46.4.0.04,32.06,30.09,14.022,27.035,40]dopentaconta-1(48),4,6(30),9(14),10,12,22(27),23,25,31,35(40),36,38,49,51-pentadecaene monohydrate

In the title compound, C40H40N2O10·H2O, each dual 17-crown-5 unit crystallizes with one solvent water molecule. The crown units are connected by a pyrazine ring. One oxo group in a crown moiety is disordered over two sites, with a refined occupancy ratio close to 1:1. The water molecule is linked to the crown unit by bifurcated O—H...O hydrogen bonds. In the crystal, molecules are linked by weak C—H...N and C—H...O interactions for the packing.

(E)-2-[(2-Butyl-4-chloro-1H-imidazol-5-yl)methylidene]-N-methylhydrazine-1-carbothioamide monohydrate

The title thiosemicarbazide derivative, C10H16ClN5S·H2O, crystallized as a monohydrate. The molecule has anEconformation about the azomethine C=N bond that links the methylhydrazine-1-carbothioamide moiety to the imidazole ring. The butyl chain substituent on the imdazole ring is disordered over two sets of sites, with a refined occupancy ratio of 0.509 (9):0.491 (9). In the crystal, molecules are linked by O—H...N and N—H...O hydrogen bonds involving the solvent water molecule, forming chains along thec-axis direction. The chains are linked by O—H...S and N—H...S hydrogen bonds, forming a three-dimensional framework.

Structure and packing of aminoxyl and piperidinyl acrylamide monomers

The closely related title compounds, 4-acrylamido-2,2,6,6-tetramethylpiperidine-1-oxyl, C12H21N2O2, (I), andN-(2,2,6,6-tetramethylpiperidin-4-yl)acrylamide monohydrate, C12H22N2O·H2O, (II), are important monomers in the preparation of redox-active polymers. They comprise an acrylamide group of the usuals-cisconfiguration appended to a 2,2,6,6-tetramethyl-substituted piperidine-1-oxyl radical or a piperidinyl chair, respectively. The adjacent amide and piperidinyl H atoms are approximatelytransacross the C—N bond. The packing in (I) is dominated by N—H...O hydrogen bonds; these are supported by C—H...O contacts to form anR21(6) ring repeat, a motif which has been observed in other acrylamide structures. In (II), hydrogen bonds are again key to the packing arrangements. In this case, the incorporated solvent water molecule acts as an acceptor through its O atom and as a donor through both H atoms, binding three adjacent piperidinylacrylamide molecules into layers. In both structures, weak C—H...O contacts involving the piperidinyl methyl H atoms and a proximal acrylamide carbonyl O atom extend the structure in the third dimension.

Crystal structure of aqua{μ-N-[3-(dimethylamino)propyl]-N′-2-(oxidophenyl)oxamidato}(1,10-phenanthroline-5,6-dione)dicopper(II) perchlorate hemihydrate

The title compound, [Cu2(C13H16N3O3)(C12H6N2O2)(H2O)]ClO4·0.5H2O, consists of acis-oxamide-bridged binuclear CuIIcomplex cation, a perchlorate anion and half a solvent water molecule. One CuIIcation isN,N′,N",O-chelated by anN-[3-(dimethylamino)propyl]-N′-(2-hydroxyphenyl)oxamide trianion in a distorted square-planar geometry, whereas the other CuIIcation isO,O′-chelated by the oxamide moiety of the anion andN,N′-chelated by a 1,10-phenanthroline-5,6-dione molecule, and a water molecule further coordinates the second CuIIcation, completing a distorted square-pyramidal coordination geometry. In the crystal, classical O—H...O hydrogen bonds, weak C—H...O hydrogen-bonding interactions and π–π stacking interactions link the complex cations, anions and solvent water molecules into a three-dimensional supramolecular architecture. In the crystal, the dimethylaminopropyl unit of the oxamide anion is disordered over two positions with an occupancy ratio of 0.561 (11):0.439 (11); the solvent water molecule is also disordered over two positions, the occupancy ratio being 0.207 (10):0.293 (10).

(E)-3,4,5-Trimethoxy-N′-[(6-methoxy-4-oxo-4H-chromen-3-yl)methylidene]benzohydrazide monohydrate

In the title chromone-tethered benzohydrazide derivative, C21H20N2O7·H2O, the atoms of the 4H-chromen-4-one segment are essentially coplanar (r.m.s. deviation = 0.0073 Å) with the largest deviation from the mean plane [0.012 (3) Å] being found for the benzene C atom. The dihedral angles between the chromone segment and the hydrazide plane and between the chromone segment and the benzene ring of the trimethoxybenzene unit are 24.67 (9) and 41.28 (8) Å, respectively. The molecule is connected to the solvent water molecule by O—H...O hydrogen bonds and weak C—H...O interactions. Additional N—H...O interactions are observed and together they link the molecules into chains forming a two-dimensional network along (011).

Poly[[bis(μ-3-amino-5-carboxybenzoato-κ2N:O1)diaquazinc] dihydrate]

The ZnIIatom in the title polymeric compound, {[Zn(C8H6NO4)2(H2O)2]·2H2O}n, lies on a center of inversion and is coordinated by two amine N atoms and two carboxylate O atoms from two 3-amino-5-carboxybenzoate anions along with two water molecules in a distorted octahedral geometry. The bridging nature of the anion generates a layer motif parallel to (100). Hydrogen bonds of the N—H...O and O—H...O types exist in the structure. One H atom of the coordinated water molecule and one H atom of the solvent water molecule are each disordered over two positions in a 1:1 ratio.

5-Bromophthalazine hemihydrate

The title compound, C8H5BrN2·0.5H2O, is a phthalazine derivative synthesized from 3-bromobenzene-1,2-dicarbaldehyde and hydrazine. The molecule is essentially planar, the deviation from the mean plane of the phthalazine ring being 0.015 (3) Å. The O atom of the solvent water molecule is situated on a twofold rotation axis. In the crystal, O—H...N hydrogen bonds and short N...Br [2.980 (3) Å] contacts lead to the formation of a two-dimensional network parallel to (101).