metal-organic compounds
Open access
In the title complex, [U(C17H14BrN3O2S)O2(C2H5OH)], the UVI cation has a distorted pentagonal–bipyramidal environment with the pentagonal plane defined by two N and two O atoms of the tetradentate Schiff base ligand and the O atom of the ethanol molecule. Two oxide O atoms occupy the axial positions. The azomethine C=N group and the Br atom are disordered over two positions in a 0.8356 (18):0.1644 (18) ratio. The ethylthiolyl group is disordered over three conformations in a 0.8356 (18):0.085 (6):0.079 (6) ratio, and the ethanol ligand is also disordered over three orientations in a 0.470 (16):0.277 (19):0.253 (18) ratio. In the crystal, molecules form centrosymmetric dimers through hydrogen bonding between ethanol O—H donors and phenolate O-atom acceptors. Weak C—HO interactions consolidate the crystal packing.
organic compounds
Open access
The title compound, C31H48O7, a polyoxygenated steroid, was obtained by chemical oxidation of 7-dehydrocholesteryl acetate. The molecular geometry features trans A/B and C/D junctions at the steroid core with the acetyl groups in the equatorial position and a fully extended conformation for the alkyl side chain. A chair conformation is observed for rings A and C while ring B adopts a half-chair conformation. The five-membered ring D has an envelope conformation, with the C atom bearing the methyl group at the flap. The terminal isopropyl group and one acetyl group are disordered over two sets of sites with 0.774 (8):0.226 (8) and 0.843 (7):0.157 (7) ratios, respectively. An intramolecular S(6) O—HO hydrogen-bonding motif involving a hydroxy donor and acceptor is observed. In the crystal, chains of molecules running along the b axis are formed via O—HO hydrogen bonds between hydroxy donors and carbonyl acceptors of the ordered acetyl group, giving rise to a C(14) motif. The chains are wrapped around the 21 screw axes.
organic compounds
Open access
The title compound, C8H13N10+·Cl−, is the monochlorhydrate salt of an aromatic bis(diaminotriazole). The cation is centrosymmetric, lying about an inversion centre (Ci symmetry) because the acidic H atom is disordered over two centrosymmetrically related ring N atoms, with equal multiplicity. It is noteworthy that protonation occurs at an N atom of the ring, instead of at the C—NH2 or N—NH2 amino groups. The chloride anions are also in special positions, as they lie on binary axes, and so the crystallographically independent unit contains half of a formula unit. The N atom of the C—NH2 group is sp2-hybridized and the amino group is coplanar with the triazole ring [dihedral angle = 5 (3)°], while the N atom of the N—NH2 amino group is pyramidal. The C=C bonds are in E conformations and the cation is flat because the conformation of the carbon chain is fully extended. The chloride anions are hexacoordinated, in a distorted trigonal–prismatic geometry, and they are involved, as acceptors, in six hydrogen bonds. Chains of hydrogen-bonded cations, running along c and a + c, are generated by c-glide and C2 rotation, respectively. This combination of N—HCl and N—HN hydrogen bonds leads to the formation of a three-dimensional network.
organic compounds
Open access
In the title compound, C10H4N2O6·2H2O, the organic molecule has crystallographically imposed inversion symmetry. The atoms of the three fused rings of the molecule are coplanar within 0.0246 (8) Å, while the two hydroxy O atoms are displaced from the mean plane of the molecule by 0.127 (1) Å. In the crystal, infinite near-planar layers of close-packed molecules are formed by hydrogen bonding between water O-H donor groups and carbonyl O-atom acceptors, and by weak interactions between C-H donor groups and water O-atom acceptors. The layers are parallel to the {102} family of planes. The stacked planes are held together by hydrogen bonding between N-OH donor groups and water O-atom acceptors.