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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

August 2021 issue

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Cover illustration: Single-crystal and powder diffraction investigations of the corticosteroid tixocortol pivalate (commercially branded as Pivalone®) revealed two polymorphs, I and II. The crystal structures show similar O—H⋯O hydrogen bonding, but are distinct in that I is fully ordered and forms layers parallel to (010), whereas II exhibits disorder and packs with layers parallel to (001). See: Rousselin, Yolka & Clavel [Acta Cryst. (2021). E77, 809–813].

research communications


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In the crystal structure of the title compound, the manganese cations are octa­hedrally coordinated by the N atoms of four 3-(amino­meth­yl)pyridine co-ligands and two terminal N-bonded thio­cyanate anions. The metal cations are linked into layers by the co-ligands, and these are further connected into a three-dimensional network by inter­molecular N—H⋯S hydrogen bonding.

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In diethyl 2,2-dioxo-4-(thio­phen-2-yl)-1-[(thio­phen-2-yl)meth­yl]-3,4,6,7,8,8a-hexa­hydro-1H-pyrrolo­[2,1-c][1,4]thia­zine-1,3-di­carboxyl­ate, the pyrrolo ring is in an envelope conformation while the thia­zine ring adopts a near chair conformation. The dihedral angles between the thia­zine ring and the methyl­thienyl, thienyl and pyrrolo rings are 64.0 (2), 87.92 (7) and 5.6 (2)°, respectively. In the crystal, the mol­ecules are linked by weak C—H⋯O hydrogen bonds.

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The asymmetric unit contains one-half of the formula unit of the title compound. The crystal structure is stabilized by inter­molecular C—H⋯O, C—H⋯Cl and C—Cl⋯π inter­actions, and short inter­molecular Cl⋯O and Cl⋯Cl contacts, forming a three-dimensional network.

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The crystal structures of three isomers of (E)-4-chloro-N-{2-[2-(chloro­benzyl­idene)hydrazin­yl]-2-oxoeth­yl}­benzene­sulfonamide, namely, (E)-4-chloro-N-{2-[2-(2-chloro­benzyl­idene)hydrazin­yl]-2-oxoeth­yl}­benzene­sulfonamide (I), (E)-4-chloro-N-{2-[2-(3-chloro­benzyl­idene)hydrazin­yl]-2-oxoeth­yl}­benzene­sulfonamide (II) and (E)-4-chloro-N-{2-[2-(4-chloro­benzyl­idene)hydrazin­yl]-2-oxoeth­yl}­benzene­sulfonamide (III), with the general formula C15H13Cl2N3O3S are described, with the chloro group in ortho, meta and para positions in the benzyl­idene benzene ring. All the three isomeric compounds crystallize in the centrosymmetric triclinic P[\overline{1}] space group with one mol­ecule each in the asymmetric unit and two mol­ecules in the unit cell. In all the three crystals, the mol­ecules form inversion dimers with [R_{2}^{2}](8) ring motifs, which are further augmented by C—H⋯O inter­actions.

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In the mol­ecular structure of the title compound, the urethane function and the benzoyl group are almost perpendicular to each other [dihedral angle 88.97 (5)°]. In the crystal structure, infinite supra­molecular layers in the bc plane are formed by weak C—H⋯O hydrogen bonds.

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The title thio­urea derivative adopts a U-shaped conformation, which incorporates an intra­molecular amine-N—H⋯N(imine) hydrogen bond. In the mol­ecular packing, supra­molecular chains are formed through hydroxyl-O—H⋯S(thione) and amine-N—H⋯O hydrogen bonding.

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The structure of the first metal complex of octa­ethyl pyro­phospho­ramide is a dimer containing two calcium ions bridged by two nitrate and two octa­ethyl pyro­phospho­ramide ligands. Each calcium ion is further coordinated by a nitrate ion acting as a bidentate ligand and a water mol­ecule and has a coordination number of 8.

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The investigation of the coordination chemistry of rare-earth metal complexes with cyanide ligands led to the isolation and crystallographic characterization of the LnIII cyano­tri­phenyl­borate complexes, LnCl2(THF)4(NCBPh3) (Ln = Dy, Y) as well as the cyano­borates [NEt4][B3(μ-O)3(C6H5)4], [NEt4][NCBPh2(μ-O)BPh2], [K(crypt)]2[B3(μ-O)3(C6H5)4][NCBPh2Me]. The [NCBPh2(μ-O)BPh2]1− and (NCBPh2Me)1− anions have not been structurally characterized previously.

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The chemical structures of two withanolides, isolated from the leaves of Physalis angulata by column chromatography, were studied. The isolated compounds are (17S,20R,22R,24R,25S)-5β,6β:20,24-diep­oxy-4β,25-dihy­droxy-1-oxowith-2-en-26,22-olide and (20R,22R)-5α,14α,20-Trihy­droxy-1-oxo-6α,7α-ep­oxy­witha-2-enolide.

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Two ortho­rhom­bic polymorphs of the anti-inflammatory corticosteroid tixocortol pivalate have been identified. The two structures are characterized by layers of mol­ecules connected by strong O—H⋯O hydrogen bonds.

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In the crystal, mol­ecules of the title compound are connected through C—H⋯π, C—Cl⋯π, Cl⋯Cl and Cl⋯H inter­actions, generating a three-dimensional network.

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The syntheses and crystal structures of two bimetallic mol­ecular compounds, namely, bis­(6,6′-dimethyl-2,2′-bi­pyridine)­copper(I) hexa­fluorido­zirconate(IV) 1.134-hydrate, [Cu(dmbpy)2]2[ZrF6]·1.134H2O (dmbpy = 6,6′-dimethyl-2,2′-bipyridyl, C12H12N2), (I), and bis­(6,6′-dimethyl-2,2′-bi­pyridine)­copper(I) hexa­fluorido­hafnate(IV) 0.671-hydrate, [Cu(dmbpy)2]2[HfF6]·0.671H2O, (II), are reported. Apart from a slight site occupancy difference for the water mol­ecule of crystallization, compounds (I) and (II) are isostructural, featuring isolated tetra­hedral cations of copper(I) ions coordinated by two dmbpy ligands and centrosymmetric, octa­hedral anions of fluorinated early transition metals.

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The mol­ecule adopts a Z-shaped conformation with the carboxyl group nearly coplanar with the di­hydro­quinoline unit. In the crystal, two sets of C—H⋯O hydrogen bonds form chains along the b-axis direction, which are connected into corrugated layers parallel to (103) by additional C—H⋯O hydrogen bonds. The layers are connected by C—H⋯π(ring) inter­actions.

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The dihedral angle between the aromatic rings in the title compound is 31.84 (8)°; N—H⋯O and C—H⋯O hydrogen bonds and π–π stacking inter­actions connect mol­ecules in the crystal, producing a three-dimensional network.

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The pyran ring is modestly non-planar while the tetra­hydro­diazepine ring adopts a boat conformation. In the crystal, N—H⋯O hydrogen bonds and slipped π–π stacking inter­actions build a three-dimensional network structure.

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The N2S2 donor set about the zinc atom in the title complex has a geometry approaching tetra­hedral. A linear supra­molecular chain featuring amine-N—H⋯O(nitro) hydrogen bonding is noted in the crystal.

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A new type of uranium polyoxo cluster complex consisting of thirteen uranium atoms, [U134-Ooxo)8Clx(MeO)38-x] (x = 2.3, MeO: methoxide), was synthesized and structurally characterized by single crystal X-ray diffraction.

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The title mol­ecule is built up from a ferrocene unit disubstituted by an S-protected di­phenyl­phosphine group and by a methyl­vinyl­ketone chain. In the crystal, weak C—H⋯O and C—H⋯S inter­actions build a two-dimensional network.

Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.

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