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Journal logoIUCrDATA
ISSN: 2414-3146

November 2018 issue

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Cover illustration: D3-Trishomocubane and its derivatives are of inter­est for their use as targets for pharmaceutical applications and in medicinal chemistry as well as in asymmetric catalysis. Several amino functionalized D3-tris­homocubane derivatives show significant biological activity and are NMDA receptor antagonists. In addition, some of them exhibit potent anti-TB activity, act as P2X7 receptor antagonists and exhibit anti-Parkinson's activity. The cage compound spiro­[cyclo­pentane-1,11'-hexa­cyclo[7.6.0.01,6.06,13.08,12.010,14]penta­deca­ne]-7',15'-dione was prepared from cheap and commercially available starting materials such as 1,4-hydro­quinone in eight steps via Claisen rearrangement, Diels-Alder reaction and ring-closing metathesis (RCM) followed by acid-promoted rearrangement with Lewis acid. See: Kotha, Gunta, Cheekatla & Mhatre [IUCrData (2017). 3, x181590].

inorganic compounds


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Ca2CuO2Cl2 is the undoped parent compound of a high-temperature superconducting cuprate. Its crystal structure was re-refined from single-crystal X-ray diffraction data.

metal-organic compounds


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In the heterometallic binuclear title complex, the Li+ cation has a distorted tetra­hedral environment while the Co2+ cation exhibits a distorted trigonal–bipyramidal coordination sphere.

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A novel ruthenium(III) cation complex with 2,2′-bi­pyridine-4,4′-di­carb­oxy­lic acid ligand (dcbpy) in a trans conformation is reported, as one of few examples of crystal structures of trans-ruthenium(III) complexes comprising bi­pyridine and a monodentate halogenido group as ligands.

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In the title coordination polymer, the CuII metal cation is six-coordinated in a slightly distorted octa­hedral manner by two N atoms from two different bridging 4,4′-bi­pyridine (4,4′-bipy) ligands and four O atoms from two individual glycolate anions. The 4,4′-bipy ligand bridges adjacent CuII centres, generating one-dimensional linear chains running along the [1\overline{1}0] direction. In the crystal structure, adjacent chains are further connected by O—H⋯O classical hydrogen bonds, resulting in a two-dimensional supermolecular network structure parallel to (100).

organic compounds


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The crystal structure of the title salt features N—H⋯I hydrogen bonds between the NH2 group of the thio­amide cation and the iodide anion.

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The mol­ecular structure is characterized by nearly planar cyclo­butene rings and a torsion angle of the diol unit of 68.3 (2)°. Strands parallel to the b axis are built from diols connected via hydrogen bonds.

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The asymmetric unit of the title mol­ecule consists of two independent mol­ecules with almost identical conformations.

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The asymmetric unit of the title salt, C2H8N4S22+·2HSO4, contains one di­thio­bis­(formamidinium) cation and two hydrogensulfate anions. The crystal packing is stabilized by N—H⋯O and O—H⋯O hydrogen bonds, forming a three-dimensional network.

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The crystal structure of a tris­ubstituted homopropargylic alcohol bearing a 3-(2-thio­phen­yl)propargylic group is reported.

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In the mol­ecule of the title compound, C17H16O2, the central carbon atom has a distorted tetra­hedral geometry to a homopropargylic 2-butyn-1-ol moiety, a hy­droxy group and two phenyl substituents.

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The crystal structure of a functionalized homopropargylic alcohol is reported.

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Condensation of ethyl aceto­acetate and phenetidine gives the title compound in which the planar eth­oxy­phenyl group attached to the pyridine ring is twisted about 77.96 (11)° out of the plane of the N-eth­oxy­carboxamido­pyridine unit.

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The structure of a 1:1 co-crystal of 3-hy­droxy-3-methyl-isochroman-1-one and 2-carb­oxy­methyl-benzoic acid is reported. In this structure, C—H⋯O and O—H⋯O hydrogen bonds together with C=O⋯π(ring) and C—H⋯π(ring) inter­actions stabilize the structure.

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An unusual rearrangement of spiro cage dione to tris­homocubane derivatives is reported by acid-catalysed rearrangement with the aid of BF3·OEt2 in benzene (solvent) reflux conditions. Here, the mol­ecular structure of cage mol­ecule C19H22O2 (major product) consists of five-membered rings, which adopt an envelope conformation and six-membered rings adopt a chair or boat conformation.

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The crystal structure exhibits significant hydrogen bonding between the O—H group of one mol­ecule and the CO group of an adjacent one. These O—H⋯O=C inter­actions form chains of mol­ecules parallel to the b axis.

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The quinoxaline portion is slightly folded across the N⋯N axis. In the crystal, O—H⋯O and C—H⋯O hydrogen bonds, together with C—H⋯π(ring) inter­actions form ribbons extending along the c-axis direction. The ribbons are connected into a `stairstep' motif rising along the a-axis direction by additional C—H⋯π(ring) inter­actions

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The title hydrate is the ortho­rhom­bic polymorph of the previously reported monoclinic compound. In the title compound, the dihedral angle between the pyridine and benzene rings is 18.0 (2)°. The mol­ecule has an E conformation with respect to the C=N bond of the hydrazone bridge. In the crystal, the Schiff base mol­ecules and water mol­ecules are linked via O—H⋯O, N—H⋯O and O—H⋯N hydrogen bonds, forming a two-dimensional network parallel to (001).

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The mol­ecular and crystal structure of a pyrazolo­[3,4-b]pyridine derivative is reported. The crystal structure is stabilized by C—H⋯π(ring) inter­actions.
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