Bis(dimethylamine-κN)bis[4-(1,2,4-triazol-1-yl)benzoato-κO]copper(II)

In the title compound, [Cu(C9H6N3O2)2(C2H7N)2], the Cu2+ cation is situated on an inversion center and is coordinated by the N atoms of two dimethylamine ligands and the carboxylate O atoms of two 4-(1,2,4-triazol-1-yl)benzoate anions, leading to a slightly distorted square-planar N2O2 coordination environment. In the crystal, intermolecular N—H...N hydrogen bonds between the amine function and the central N atom of the triazole ring lead to the formation of ribbons parallel to [1\overline{1}1]. Weak intermolecular C—H...O hydrogen-bonding interactions are also observed that consolidate the crystal packing.

An orthorhombic polymorph of 2-(1,3,5-dithiazinan-5-yl)ethanol or MEA-dithiazine

Substituted triazines are a class of compounds utilized for scavenging and sequestering hydrogen sulfide in oil and gas production operations. The reaction of one of these triazines under field conditions resulted in the formation of the title compound, 2-(1,3,5-dithiazinan-5-yl)ethanol, C5H11NOS2, or MEA-dithiazine. Polymorphic form I, in space group I41/a, was first reported in 2004 and its extended structure displays one-dimensional, helical strands connected through O—H...O hydrogen bonds. We describe here the form II polymorph of the title compound, which crystallizes in the orthorhombic space group Pbca as centrosymmetric dimers through pairwise O—H...N hydrogen bonds from the hydroxyl moiety to the nitrogen atom of an adjacent molecule.

2,2′-(Ethane-1,2-diyl)bis(4-chlorophenol)

The X-ray structure of the title compound, obtained as a byproduct in a natural product synthesis, has been determined and shows an unusual pattern featuring chains of molecules with both intra- and intermolecular hydrogen bonding of the OH groups.

Synthesis and reactions of [1]benzofuro[3,2-c]pyridine

(E)-3-(1-Benzofuran-2-yl)propenoic acid (I) was prepared from 1-benzofuran-2-carbaldehyde under the Doebner’s conditions. The obtained acid was converted to the corresponding azide II, which was cyclized by heating in diphenyl ether to [1]benzofuro[3,2-c]pyridin-1(2H)-one (III). This compound was aromatized with phosphorus oxychloride to chloroderivative IV which was reduced with zinc and acetic acid to the title compound V. [1]Benzofuro[3,2-c]pyridin-2-oxide (VI) was synthesized by reaction of V with 3-chloroperoxybenzoic acid in dichloromethane. Treatment VI with benzoyl chloride and potassium cyanide (Reissert-Henze reaction) was shown to produce the corresponding [1]benzofuro[3,2-c]pyridin-1-carbonitrile (VII). The title compound was used for preparation of complex compounds VIII, IX

Synthesis, crystal structure and Hirshfeld surface analysis of 1-ferrocenylundecane-1,11-diol

The racemic title compound, [Fe(C5H5)(C16H27O2)], comprises an α,ω-diol-substituted undecyl chain with a ferrocenyl substituent at at one terminus. The alkane chain is inclined to the substituted ring of the ferrocene grouping by 84.22 (13)°. The ferrocene rings are almost eclipsed and parallel. The crystal structure features O—H...O and C—H...O hydrogen bonds and C—H...π contacts that stack the molecules along the c-axis direction. A Hirshfeld surface analysis reveals that H...H interactions (83.2%) dominate the surface contacts.

Crystal structure and Hirshfeld surface analysis of (S)-N-methyl-1-phenylethan-1-aminium chloride

The title compound C9H14N+·Cl−, (1), can be synthesized starting from (S)-N-methyl-1-phenylethan-1-amine (2). Compound 2 upon addition of HCl·Et2O leads to crystallization of compound 1 as colorless blocks. The configuration of compound 1 is stable as well as preserved in space group P212121. Ammonium chlorides, like the title compound, are often observed as undesirable by-products in aminosilylation of chlorosilanes. Additionally, these by-products are usually soluble in selected organic solvents, which require difficult separation steps. Therefore, detailed studies on structural features and intermolecular interactions performed by Hirshfeld atom refinement (HAR) using NoSpherA2 [Kleemiss et al. (2021). Chem. Sci. 12, 1675–1692] and Hirshfeld surface analysis were used to address structural issues on that separation problem.

[Sulfonylbis(bromomethylene)]dibenzene

The title compound, C14H12Br2O2S, crystallizes as the meso isomer of a diastereoisomeric pair. This structure determination was key to determining that the 1,3 elimination of bromine by triphenylphosphine occurs with inversion of the configuration at each of the two chiral carbon atoms. In the crystal, the molecules are linked by weak C—H...O and C—H...Br hydrogen bonds.

(R)-Baclofen [(R)-4-amino-3-(4-chlorophenyl)butanoic acid]

This article provides the first single-crystal XRD-based structure of enantiopure (R)-baclofen (form C), C10H12ClNO2, without any co-crystallized substances. In the enantiopure title compound, the molecules arrange themselves in an orthorhombic crystal structure (space group P212121). In the crystal, strong hydrogen bonds and C—H ... Cl bonds interconnect the zwitterionic molecules.

Crystal structure of a trigonal polymorph of aquadioxidobis(pentane-2,4-dionato-κ2 O,O′)uranium(VI)

The title compound, [UO2(acac)2(H2O)] consists of a uranyl(VI) unit ([O=U=O]2+) coordinated to two monoanionic acetylacetonate (acac, C5H7O2) ligands and one water molecule. The asymmetric unit includes a one-half of a uranium atom, one oxido ion, one-half of a water molecule and one acac ligand. The coordination about the uranium atom is distorted pentagonal–bipyramidal. The acac ligands and Ow atom comprise the equatorial plane, while the uranyl O atoms occupy the axial positions. Intermolecular hydrogen bonding between complexes results in the formation of two-dimensional hexagonal void channels along the c-axis direction with a diameter of 6.7 Å. The monoclinic (P21/c space group) polymorph was reported by Alcock & Flanders [(1987). Acta Cryst. C43, 1480–1483].

Crystal structure and Hirshfeld surface analysis of 2,2,2-trifluoro-1-(7-methylimidazo[1,2-a]pyridin-3-yl)ethan-1-one

The bicyclic imidazo[1,2-a]pyridine core in the molecule of the title compound, C10H7F3N2O, is planar within 0.004 (1) Å. In the crystal, the molecules are linked by pairs of C—H...N and C—H...O hydrogen bonds, forming strips. These strips are connected by the F...F contacts into layers, which are further joined by π–π stacking interactions. The Hirshfeld surface analysis and fingerprint plots reveal that molecular packing is governed by F...H/H...F (31.6%), H...H (16.8%), C...H/H...C (13.8%) and O...H/H...O (8.5%) contacts.