issue contents

Journal logoIUCrDATA
ISSN: 2414-3146

July 2019 issue

Highlighted illustration

Cover illustration: N-Methyl-N-propyl­tryptamine (MPT), illustrated here, is a structural analog of N,N-di­methyl­tryptamine (DMT), which is a well known `psychedelic' mol­ecule found in a variety of naturally occurring organisms, including plants, animals, and funghi. Naturally occurring tryptamines (e.g. DMT, psilocybin, 5-meth­oxy-N,N-di­methyl­tryptamine) and their synthetic derivatives (e.g. psilacetin, MPT) have garnered considerable attention of late due to new evidence demonstrating their efficacy in treating mood (e.g. anxiety and depression) and post traumatic stress disorders (PTSDs). Recent studies indicate that psilocin (and its prodrugs like psilocybin and psilacetin) could provide effective treatment for mood disorders, end-of-life anxiety, addiction, and PTSD. However, the long duration of action of psilocin and its prodrugs can result in practical challenges for both patients and clinicians. Accordingly, the mental health industry would benefit from exploring alternative tryptamine treatment options that provide similar therapeutic benefits while having a shorter duration of action. See: Chadeayne, Golen & Manke [IUCrData (2019). 4, x190962].

metal-organic compounds


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A cadmium 2-(carb­oxy­meth­oxy)benzoate (cmb) ribbon-like coordination polymer, [Cd2(cmb)2(H2O)2)]n, was isolated and structurally characterized by single-crystal X-ray diffraction. Inter-ribbon O—H⋯O hydrogen-bonding inter­actions construct supra­molecular layers, while π–π inter­actions form the full crystal structure of the title complex.

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The synthesis and crystal structure of the title N,N′-disubstituted imidazol-2-yl­idene palladium(II) complex is presented.

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A cadmium 3-(4-carb­oxy­phen­yl)propionate (cpp) zigzag chain coordination polymer, [Cd(cpp)(H2O)2)]n, was isolated and structurally characterized by single-crystal X-ray diffraction. O–H⋯O Hydrogen bonding inter­actions involving the bound water mol­ecules form the full crystal structure of the title compound.

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The ZnII site in the title compound is located on a centre of inversion and shows a distorted octa­hedral coordination by six O atoms from symmetry-related di­methyl­sulfoxide and chelating 3-nitro­benzo­hydroxamato ligands.

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The complex (2,2-bi­pyridine-κ2N,N′)chlorido­[η6-1-methyl-4-(propan-2-yl)benzene]­ruthenium tetra­phenyl­borate was prepared by the reaction of the di­chlorido­[1-methyl-4-(propan-2-yl)benzene]­ruthenium(II) dimer with 2,2′-bi­pyridine, followed by the addition of ammonium tetra­phenyl­borate.

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A zinc 4-(carb­oxy­meth­yl)benzoate (4-cmb) three-dimensional coordination polymer, [Zn(4-cmb)]n, was isolated and structurally characterized by single-crystal X-ray diffraction.

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The PdII ion has an N4 square-planar coordination sphere defined by a tetra­dentate 1,4,8,11-tetra­aza­cyclo­tetra­decane ligand.

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The central NiII ion has an N4O2 octa­hedral coordination sphere defined by two tridentate ligands: 2,2′:6′,2"-terpyridine and pyridine-2,6-di­carboxyl­ate anion.

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Solid-state structural analysis of 1-(2,4,6-tri­methyl­phen­yl)-3-(benz­yl)imidazole-2-silver(I) acetate reveals that the mol­ecule resides on an inversion center so that half of the mol­ecule is crystallographically unique. The binuclear complex mol­ecules display strong C—H⋯π inter­actions and strong π–π stacking inter­actions.

organic compounds


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The title compound is not isostructural with other Ph3SiX (X = F, Cl or Br) compounds.

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The crystal structure of the synthetic psychedelic MPT is reported. The mol­ecules are linked together in chains through N—H⋯N hydrogen bonds.

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In the title compound, the di­hydro­pyrimidine ring adopts a shallow-boat conformation and the dihedral angle between its plane and that of the phenyl ring is 81.91 (17)°.

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The asymmetric unit of bis­(2-methyl­lactato)borate tetra­hydrate comprises half a bis­(2-methyl­lactato)borate mol­ecule and two water mol­ecules.

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The present low-temperature crystal structure analysis of the title compound, a synthetic derivative of sucrose, enabled the absolute configuration to be determined by resonant scattering.

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The asymmetric unit comprises an n-decyl chain bound to a tri­methyl­ammonium group at one end with a bromide counter-ion to balance the charge. The bromide anions and the tri­methyl­ammonium cations form layers spaced by inter-digitated n-decyl chains, which adopt approximately all-trans conformations.

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The crystal structure of the title indanone derivative features supra­molecular chains formed through O—H⋯O=C hydrogen bonds.

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The asymmetric unit of the title sulfodi­imide, C22H22N2OS, consists of two crystallographically independent mol­ecules, the structures of which are almost the same.

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The structure of the benzene solvate of 1,2,4,5-tetra­chloro-3,6-di­iodo­benzene is reported. The crystal is stabilized by C—I⋯π inter­actions.

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The dihedral angle between the phenanthroline ring system and the nitro group is 23.75 (14)°. The mol­ecule features intra­molecular N—H⋯O and C—H⋯O hydrogen bonds. In the crystal, N—H⋯(N,N), C—H⋯N and C—H⋯O hydrogen bonds link the mol­ecules into [100] chains.


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The title compound is an inter­mediate in the synthesis of the anti-HIV drug efavirenz. Its crystal structure is consolidated by N—H⋯F and N—H⋯O hydrogen bonds, which generate [010] chains.

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In the title compound, weak N—H⋯N hydrogen bonds link the mol­ecules into [100] chains.

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In the title compound the dihedral angle between the aromatic rings is 77.79 (8)°. Inversion dimers linked by pairs of N—H⋯N hydrogen bonds feature in the crystal structure.

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The synthesis, characterization and the crystal structure (mol­ecular, crystal packing and crystal supra­molecularity) of 3-(2,5-di­chloro­thio­phen-3-yl)-4,5-di­hydro-5-(2,4-di­meth­oxy­phen­yl)-1-methyl-1H-pyrazole are discussed.

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The title compound C31H30O6 contains a bridging dioxepine unit which hinders the rotation around the 2,2′-inter­naphthyl bond.

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In the title mol­ecule, the configuration around the sulfur atom is a slightly distorted tetra­hedral geometry with two S—N bonds and two S—C bonds.
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