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Forthcoming article in Acta Crystallographica Section E Crystallographic Communications

Acta Crystallographica Section E: Crystallographic Communications is the IUCr's popular open-access structural journal. It provides a simple and easily accessible publication mechanism for inorganic, metal-organic and organic crystal structure determinati


Crystal structure of ethyl 2-cyano-2-(1,3-di­thian-2-yl­idene)acetate
In the title compound, ethyl 2-cyano-2-(1,3-di­thian-2-yl­idene)acetate, the six-membered 1,3-di­thiane ring has a twist-boat conformation. In the crystal, the mol­ecule stack in layers up the a axis; there are no significant inter­molecular inter­actions present.

Hydrogen bonds and π–π inter­actions in two new crystalline phases of methyl­ene blue
Two unprecedented solid phases of methyl­ene blue (MB+), viz. 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium chloride dihydrate and 3,7-bis­(di­methyl­amino)­pheno­thia­zin-5-ium bis­ulfite, have been obtained and structurally characterized. The effective absence of hydrogen-bond donors in the second compound has important consequences on the stacking geometry and supra­molecular inter­actions of the MB+ ions, which are analysed by Hirshfeld fingerprint plots.

An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxyl­ate mol­ecular salts
Hydrogen-bonded ladders typically encountered in ammonium carboxyl­ate salts did not form in the presence of a pyridine acceptor group.

Crystal structure of 5,15-bis­(4-methyl­phen­yl)-10,20-bis­(4-nitro­phen­yl)porphyrin nitro­benzene disolvate
The whole mol­ecule of the title porphyrin, which crystallized as a nitro­benzene disolvate, is generated by inversion symmetry. In the crystal, the porphyrin mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains along [100]. The solvent mol­ecules are also linked by C—H⋯O hydrogen bonds, forming chains along [100]. Inter­digitation of the p-tolyl groups along the c axis creates rectangular channels in which the solvent mol­ecules are located.

The crystal structure of a novel binuclear copper(II) complex with a dianionic Schiff base derived from 5-bromo­salicylic aldehyde and cyste­amine prepared by direct synthesis is reported.

Crystal structure of 2,3-dimeth­oxy-N-(4-nitro­phen­yl)benzamide
In the crystal, inter­molecular weak C—H⋯O hydrogen bonds link the mol­ecules into the supra­molecular chains propagating along the a axis.

Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN)bis­(4-sulfamoylbenzoato-κO1)copper(II)
The CuII cation, located on a twofold rotation axis, is coordinated by two 4-sulfamoylbenzoate anions, two nicotinamide (NA) mol­ecules and one water mol­ecule in a slightly distorted square-pyramidal geometry.

Assembly of ZnII and CdII coordination polymers with different dimensionalities based on the semi-flexible 3-(1H-benzimidazol-2-yl)propanoic acid ligand
Two unprecedented two-dimensional and one-dimensional ZnII and CdII complexes based on a semi-flexible ligand have been structurally identified.

Crystal structures of bis­[4-(di­methyl­amino)­pyridinium] tetra­kis­(thio­cyanato-κN)manganate(II) and tris­[4-(di­methyl­amino)­pyridinium] penta­kis(thio­cyanato-κN)manganate(II)
The crystal structures of the title salts consist of discrete anionic complexes, in which the MnII atom is either in a distorted tetra­hedral or a trigonal–bipyramidal coordination environment by terminal N-bonding thio­cyanate ligands. The complex anions are charge-balanced by two or three 4-(di­methyl­amino)­pyridinium cations.

Crystal structure of the η4-ketimine titanium complex (di­phenyl­amido-κN){3-methyl-6-[(4-methyl­phen­yl)(phenyl­aza­nid­yl)methyl­idene]cyclo­hexa-2,4-dien-1-yl-κ2N,C1}(η5-penta­methyl­cyclo­penta­dien­yl)titanium(IV)
The mol­ecular structure of the titanium(IV) half-sandwich title complex comprises one penta­methyl­cyclo­penta­dienyl ligand, one di­phenyl­amido ligand and one η4-bound ketimine ligand, leading to a three-legged piano-stool geometry.

Crystal structure of 3-benzyl-2-[(E)-2-(furan-2-yl)ethen­yl]-2,3-di­hydro­quinazolin-4(1H)-one and 3-benzyl-2-[(E)-2-(thio­phen-2-yl)ethen­yl]-2,3-di­hydro­quinazolin-4(1H)-one from synchrotron X-ray diffraction
The mol­ecular and crystal structures of two 3-benzyl-2-[(E)-2-(2-ar­yl)ethen­yl]-2,3-di­hydro­quinazolin-4-ones – products of three-component reactions between benzyl­amine, isatoic anhydride and furyl- or thienyl-acrolein in the presence of catalytic qu­antity of p-TsOH – were studied by X-ray diffraction.

3-{(E)-[4-(4-Hy­droxy-3-meth­oxy­phen­yl)butan-2-yl­idene]amino}-1-phenyl­urea: crystal structure and Hirshfeld surface analysis
The disubstituted urea mol­ecule has a twisted conformation for each of the two mol­ecules comprising the asymmetric unit. Intra­molecular amine-N—H⋯N(imine) and hy­droxy-O—H⋯O(meth­oxy) hydrogen bonds are noted. In the mol­ecular packing, amide-N—H⋯O(amide), hydroxyl-O—H⋯N(imine) and phenyl­amine-N—H⋯O(meth­oxy) hydrogen bonding leads to layers in the ac plane.

Crystal structure of 8-(4-methyl­phen­yl)-2′-de­oxy­adenosine hemihydrate
8-(4-Methyl­phen­yl)-2′-de­oxy­adenosine was synthesized using a Suzuki–Miyaura cross-coupling reaction of 8-bromo-d-2′-de­oxy­adenosine and 4-methyl­phenyl­boronic acid in the presence of Pd(OAc)2 and a salton-derived ligand as a highly catalytically active system. There are two independent mol­ecules plus one solvent water in the asymmetric unit and the packing in the crystal lattice is heavily influenced by hydrogen bonding

Crystal structure of a Zn complex with tereph­thalate and 1,6-bis­(1,2,4-triazol-1-yl)hexa­ne
A new Zn coordination polymer with bitopic rigid terephthalate and flexible 1,6-bis­(1,2,4-triazol-1-yl)hexane was synthesized and structurally characterized.

An exploration of O—H⋯O and C—H⋯π inter­actions in a long-chain-ester-substituted phenyl­phenol: methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
The superstructure of 4-(9-methyl­oxycarbonyl­non­yloxy)phenyl­phenol is dominated by O—H⋯O and C—H⋯O hydrogen-bonding and C—H⋯π inter­actions. Hirshfeld surface, fingerprint plot, inter­action energy and energy framework analyses were used to explore the nature and strength of the inter­molecular inter­actions.