Showing papers in "IUCrData in 2020"

TL;DR: In this article, the title compound N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-(prop-2-en-1-yl)-prop 2-en 1-amine, C17H22N2O, has a single tryptamine molule in the asymmetric unit.

TL;DR: In this article, the crystal structure of CsBrF4 was redetermined from single-crystal X-ray diffraction data, and the bond lengths and angles were determined with higher precision, and all atoms were refined with anisotropic displacement parameters.

TL;DR: The asymmetric unit of the title barium coordination polymer, [Ba(C6H2N3O7)2(C2H6OS)]n, consists of a barium cation and a dimethyl sulfoxide (DMSO) ligand (point group symmetry m) and a 2,4,6-tri-nitro-phenolate anion located in general positions as mentioned in this paper.

TL;DR: The title compound, [Co2(C7H4NO4)2 (C10H8N2)2(H2O)4] as mentioned in this paper, consists of a centrosymmetric bimetallic complex charge-balanced by free 4-nitrobenzoate anions.

TL;DR: The crystal structure of di ammonium potassium citrate, 2NH4+·K+·C6H5O73−, has been solved and refined using laboratory X-ray powder diffraction data and optimized using density functional theory.

TL;DR: In this article, the title hepta-nuclear alkoxido(oxido)vanadium(V) oxide cluster complex was obtained by the reaction of [V8O20(C18H24N2)4] with 4-tert-butyl-cyclo-hexa-nol (mixture of cis and trans) in a mixed CHCl3/CH3CN solvent.

TL;DR: The ten-membered ring in the title molecule, C25H29ClN2O7, adopts an approximate chair-chair conformation, whereas the fivemembered furan and pyrazole rings display envelope conformations as discussed by the authors.

TL;DR: The title compound, 4-hy-droxy-N,N-di-n-propyl-tryptammonium (4-HO-DPT) chloride as mentioned in this paper, has a singly protonated tryptamide cation and one chloride anion in the asymmetric unit.

TL;DR: In this article, the NH4+ cation is disordered by rotation around a non-crystallographic axis, and the rotation axis coincides with one N-H bond lying in the mirror m symmetry element of space-group type P4bm, with remaining H sites were modelled over two disordered positions, with equal occupancy.

TL;DR: In this article, a two-dimensional coordination polymer, poly(μ4-3,4,8,10,11,13-hexa-hydro-1H,6H-bis-([1,4]di-thio-cino)[6,7-b:6′,7′-e]pyrazine], was proposed, which is composed of a ligand molecule, two copper(I) atoms and two I− ions.

TL;DR: The title compound, [Os3(C6H12N3P)4(CO)8] as mentioned in this paper, is a triangular triosmium core surrounded by eight carbonyl ligands and four 1,3,5-tri-aza-7phosphatri-cyclo[3.13,7]decane (or PTA) ligands.

TL;DR: In this article, the piperidine ring adopts a chair conformation with the exocyclic N-C bond in an axial orientation, and the dihedral angle between the mean planes of pidine and pyrimidine rings is 49.57°(11)°.

TL;DR: In this article, the authors reported the tri-methanol adduct ntb·3CH3OH, where the amine has the stair conformation featuring one benzimidazole group oriented in the opposite direction from the other two.

TL;DR: The title chalcone, C18H16O3, was prepared by a solventless base-promoted Claisen-Schmidt condensation and, upon recrystallization from ethanol, obtained in 56% yield.

TL;DR: The title compound (C4H12N)[Cu3(CN)4]n as discussed by the authors crystallizes as a CuCN network solid, with diethylammonium cations sandwiched between planar CuCN sheets comprised of trigonal planar and digonally coordinated CuI atoms bridged by linear CN groups to form 24-membered rings.

TL;DR: The authors gratefully acknowledges the Algerian MESRS (Ministere de l’Enseignement Superieur et de la Recherche Scientifique), the DGRSDT (Direction Generale de la Régherche scientifique et du Developpement Technologique), as well as the Universite Ferhat Abbas Setif 1 for financial support.

TL;DR: The structure of the title salt, C6H10N22+·2C7H7O3S−, consists of a unique benzene 1,2-diaminium dication charge balanced by a pair of crystallographically independent 4-methyl-benzene-1-sulfonate anions.

TL;DR: In this article, a three-dimensional coordination poly(μ4-5,7-dihydro-1H,3H-dithieno[3,4-b:3′,4′-e]pyrazine-κ4N:N′:S:S′)tetra-μ3-iodido-tetrasetracopper.

TL;DR: In this article, a planar indane unit attached to an elongated cyclo-butane ring is constructed from four essentially planar units attached to a cyclo butane ring, and C-H⋯π interconnections connect these units into layers parallel to the bc plane.

TL;DR: The title compound, C16H9N3O2S2, was synthesized via a condensation reaction in refluxing acetic acid as discussed by the authors, and the dihedral angles between the mean plane of the quinoxaline unit and the thienyl rings are 35.16° and 24.94°.

TL;DR: The title compound (BenzMIm)Br as discussed by the authors was obtained as single crystals directly from a pure and liquid sample of the compound over several weeks, and it exhibits a relatively low melting point (m.p. = 72°C) and a supercooled, highly viscous transparent liquid at ambient conditions.

TL;DR: In the extended structure of the title molecular salt, C6H9N2+·C7H7O3S−, the cations and anions are linked by N-H⋯O hydrogen bonds to generate [010] chains.

TL;DR: The molecular structure of cyclophane, C20H18O4S, has two benzyl groups, a sulfone group, and two carbonyl groups adjacent to a double bond as mentioned in this paper.

TL;DR: The title compound, C8H16N2Si as mentioned in this paper, is a tri-methyl-silyl compound with a Si-N bond length of 1.782'2'A', which is substantially longer than is found in comparable (3,5-diðmethyl-pyrazolýyl)silanes.

TL;DR: In this article, the piperazine ring adopts a chair conformation, the amidic N atom is planar (sum of angles = 360°) and the non-amidic n atom is pyramidal (343°).

TL;DR: The relative stereo and regiochemistry of the racemic title compound, C25H19NO7, were established from the crystal structure as mentioned in this paper, where the fused benzene ring formed dihedral angles of 77.3 (1) and 60.3

TL;DR: The title compound, C8H8N4Se2, crystallizes in a non-symmetrical conformation with a dihedral angle between the heterocycles of 45.0°(3)° and a nearly strain-free tetra-methyl-ene tether.

TL;DR: The title salt, C5H9N2+·Cl−, exhibits multiple hydrogen-bonding inter-actions between the cationic imidazole moiety and the chloride anion as discussed by the authors.

TL;DR: An aluminium-deficient Al8Cr5-type intermetallic with formula Al7.85Cr5 was uncovered when high-pressure sintering of a mixture with composition Al11Cr4 was carried out as discussed by the authors.

TL;DR: In this article, the title compound, C42H37NO2, was crystallized in the orthorhombic space group P212121 with one molecule in the asymmetric unit and an intramolecular hydrogen bond orients the phenol hydroxyl group toward the imine nitrogen.