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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

May 2016 issue

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Cover illustration: N-H...[pi] interactions are now a well-recognised type of `non-classical' weak bond and are of special significance in biological systems. For the indole derivatives 6-isopropyl-3-(2-nitro-1-phenyl­eth­yl)-1H-indole and 2-(4-meth­oxy­phen­yl)-3-(2-nitro-1-phenyl­eth­yl)-1H-indole, despite the presence of O atoms as potential acceptors for classical hydrogen bonds, the dominant intermolecular interaction in each crystal is an N-H...[pi] bond. This leads to chains in the former derivative and inversion dimers in the latter; C-H...[pi] inter­actions appear to reinforce the N-H...[pi] bonds in each case. See: Kerr, Trembleau, Storey, Wardell & Harrison [Acta Cryst. (2016). E72, 699-703].

research communications


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The unequal C—C bond lengths in the six-membered ring of the C6H7N2O2+ cation of the title compound can be understood in terms of two separate delocalized systems.

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The asymmetric unit comprises two independent mol­ecules. In the crystal, the two independent mol­ecules are linked by bifurcated N—H⋯O hydrogen bonds, forming a supra­molecular chain with a C_{1}^{2}(14)[R_{1}^{2}(5)] motif.

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In the crystal, enanti­omerically pure (S)-3-(2-meth­oxy­pheno­thia­zin-10-yl)-N,N,2-tri­methyl­propanaminium hydrogen maleate, also known as levomepromazine maleate, forms a three-dimensional supra­molecular network through N—H⋯O, C—H⋯O and C—H⋯π inter­actions. The asymmetric unit comprises two slightly conformationally different levomepromazine cations and two hydrogen maleate anions.

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The organic-inorganic title salt contains a cation with a chair conformation of the piperazine ring and an eclipsed dichromate anion. The entities are linked by N—H⋯O and C—H⋯O hydrogen bonds into a three-dimensional network structure.

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The title mol­ecular salt exhibits anti­convulsant and hypnotic activities. In the crystal, the 5-(2,4-di­nitro­phen­yl)-N,N-di­methyl­barbiturate anion is linked to the creatininium cation by N—H⋯O hydrogen bonds, forming sheets parallel to the ab plane.

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Crystallographic analysis of a nucleoside analog of the 2′-de­oxy­guanosine/abasic site cross-link is presented. This structure corroborates an earlier two-dimensional NMR analysis, concluding that the 2-de­oxy­ribose unit attached at the exocyclic N2-amino group of the guanine residue exists in the cyclic amino­glycoside form.

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The anion has an open-chain structure in which one of the oxygen atoms of the sulfate residue, the S atom, the C atoms of the sugar chain and the O atom of the hy­droxy­methyl group form an essentially planar zigzag chain. A three-dimensional bonding network exists in the crystal structure involving hexa­coordination of sodium ions by O atoms, three of which are provided by a single D-lyxose–sulfonate unit and the other three by two sulfonate groups and one hy­droxy­methyl group, each from separate units of the adduct. Extensive inter­molecular O—H⋯O hydrogen bonding supplements this bonding network.

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The structure of Na4Ni7(AsO4)6 is made of layers of Ni octa­hedra and As tetra­hedra assembled in sheets parallel to the bc plane. These layers are inter­connected by corner-sharing between Ni octa­hedra and As tetra­hedra. This linkage creates tunnels running along the c axis in which the Na atoms are located.

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Unlike several other dipeptides with two hydro­phobic residues, L-Leu-L-Ile has not previously been obtained as an alcohol solvate, forming instead two different hydrates. Formation of a co-crystal has here been achieved by using a 2,2,2-tri­fluoro­ethanol solution. As expected, the resulting structure is divided into hydro­philic and hydro­phobic layers.

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The supra­molecular structure of the title 1:1 co-crystal consists of (100) sheets linked by O—H⋯N and N—H⋯O hydrogen bonds.

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In the mol­ecular cation of the title compound, the NiII ion is located on an inversion centre and is coordinated by two tridentate tri­ethano­lamine ligands. Two 3-hy­droxy­benzoate counter-anions and four lattice water mol­ecules give rise to the formation on an intricate system of hydrogen bonds.

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In the title compund, the enone moiety adopts an E conformation. An intra­molecular C—H⋯F hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are arranged into centrosymmetric dimers via pairs of C—H⋯F hydrogen bonds. The crystal structure also features C—H⋯π and π–π inter­actions. Hirshfeld surface analysis was used to confirm the existence of inter­molecular inter­actions.

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In both structures, mol­ecules are linked into hydrogen-bonded chains. In (Z)-5-[2-(benzo[b]thio­phen-2-yl)-1-(3,5-di­meth­oxy­phen­yl)ethen­yl]-1H-tetra­zole methanol monosolvate, these chains involve both tetra­zole and methanol, and are parallel to the b axis. In (Z)-5-[2-(benzo[b]thio­phen-3-yl)-1-(3,4,5-tri­meth­oxy­phen­yl)ethen­yl]-1H-tetra­zole, mol­ecules are linked into chains parallel to the a axis by N—H⋯N hydrogen bonds between adjacent tetra­zole rings.

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In the title centrosymmetric MnII complex, the MnII atom is coordinated by two 4-nitro­benzoate (NB) anions, two nicotinamide (NA) ligands and two water mol­ecules; the NB and NA ligands act as monodentate ligands. The resulting MnN2O4 coordination polyhedron is a distorted octa­hedron.

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The asymmetric unit comprises one 3-chloro­thio­phene-2-carb­oxy­lic acid (3TPC) and one acridine mol­ecule linked together via an O—H⋯N hydrogen bond.

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The title compound is the product of the Chichibabin domino reaction of 1,8-bis­(2-acetyl­phen­oxy)-3,6-dioxa­octane with 4-methyl­benzaldehyde and ammonium acetate in acetic acid. It is of inter­est with respect to its potential anti­cancer activity. The compound has a bowl-like conformation comprising a fused tetra­cyclic system containing a 4-aryl­pyridine fragment, two benzene rings and an aza-17-crown-5 ether moiety.

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In the crystal of the title substituted hemibi­quinone derivative, the ring systems inter­act through an intra­molecular O—H⋯Ometh­oxy hydrogen bond, which induces a geometry quite different from those in previously reported hemibi­quinone structures. The mol­ecules associate through an inter­molecular O—H⋯Nnitrile hydrogen bond and are inter­linked through very weak C—H⋯N hydrogen bonds.

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The CrIII ion in the title compound is coordinated by six N atoms of three chelating 1,2-cyclo­hexa­nedi­amine (chxn) ligands, displaying a distorted octa­hedral environment. The crystal packing is stabilized by extensive hydrogen-bonding inter­actions between the N—H groups of the chxn ligands, O—H groups or O atoms of the water mol­ecules, chloride ions and Cl atoms of the disordered [ZnCl4]2− anions.

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These benzamide derivatives differ only in the substituent that terminates the hexyl chain and the nature of these substituents determines the differences in hydrogen bonding between the mol­ecules.

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Tetra­hydro-3-benzazepines with a hy­droxy group in the 1-position and a methyl group in the 2-position were designed as conformationally restricted ifenprodil analogues. The enanti­omerically pure 3-benzazepine (S,R)-4 representing a constitutional isomer of ifenprodil shows high affinity towards the ifenprodil binding site (Ki = 26 nM) and high antagonistic activity at the NMDA receptor (IC50 = 9.0 nM). The crystal structure analysis of the inter­mediate sulfonamide (S,R)-2 was performed in order to assign unequivocally the relative configuration of the methyl and hy­droxy groups.

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Introduction of the flexible amino­alcohol substructure of ifenprodil into a more rigid ring system resulted in 2-methyl-2,3,4,5-tetra­hydro-1H-3-benzazepin-1-ols, (3) and (4), showing GluN2B affinity in the low nanomolar range. The chiral pool synthesis starting with (R)-alanine led to two diastereomers. The relative configuration of the benzazepines (3) and (4), that crystallized as racemates, was determined to be (S*,R*)-3 and (R*,R*)-4.

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In the crystal structure of Brinzolamide, the various hydrogen bonds present lead to the formation of a bilayer structure. The absolute configuration of the asymmetric C atom was determined to be R by resonant scattering.

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In the title compound, the pyrrolidine ring adopts an envelope conformation, which may be correlated with the intra­molecular O—H⋯N hydrogen bond.

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The most important inter­molecular inter­actions in the two indole derivatives described here are N—H⋯π bonds, which lead to chains in one case and inversion dimers in the other; C—H⋯π inter­actions appear to reinforce the N—H⋯π bonds in each case.

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The structures of two substituted coumarin derivatives are reported, one with acetate and the other with pent-4-ynoate substituents.

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The asymmetric unit of title compound contains two independent mol­ecules which are built from three fused rings: a heptane ring, a cyclo­hexyl ring bearing a ketone and an alcohol group, and a three-membered cyclo­propane ring bearing two Cl atoms. In the crystal, the mol­ecules are linked by O—H⋯O and C—H⋯O hydrogen bonds, forming chains propagating along [100].

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The crystal structure of a binuclear mono­carboxyl­ato dirhenium(III) complex with a fulvalene derivative is reported. This compound represents a radical cation salt containing a cluster unit with rhenium–rhenium quadruple bond.

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In the title chalcone derivative, mol­ecules are linked into a three-dimensional network by C—H⋯O hydrogen bonds and aromatic π–π stacking inter­actions are also observed. The inter­molecular inter­actions in the crystal structure were qu­anti­fied and analysed using Hirshfeld surface analysis.

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This porphyrinate macrocycle of the title compound exhibits a strong saddle and moderate ruffling deformations. In the crystal, the individual manganese porphyrin complex cations and the tri­fluoro­methane­sulfonate anions are arranged in alternating planes stacked along [001].

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A novel oxalate-bridged manganese +II compound, catena-poly[guanidinium [[aqua­chlorido­manganese(II)]-μ2-oxalato-κ4O1,O2:O1′,O2′] monohydrate], has been synthesized as single crystals at room temperature and characterized by X-ray diffraction, infrared and UV–Visible spectroscopic analyses, confirming the formation of a layered-type three-dimensional structure.

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Conditions to obtain two polymorphic forms by crystallization from solution were determined for the analgestic drug hydro­morphone. In both polymorphs, the hydro­morphone mol­ecules adopt very similar conformations with some small differences observed only in the N-methyl amine part of the mol­ecule. The crystal structures of both polymorphs feature chains of mol­ecules connected by hydrogen bonds

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In canagliflozin hemihydrate, the hydro­pyran ring exhibits a chair conformation in both canagliflozin mol­ecules. In the crystal, the canagliflozin mol­ecules and lattice water mol­ecules are connected via O—H⋯O hydrogen bonds into a three-dimensional supra­molecular architecture.

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The structure of the title compound consists of a three-dimensional structure made of corner-sharing FeO6 octa­hedra and MoO4 tetra­hedra with Ag/Na cations occupying the same site in the polyhedral inter­stitial spaces.

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The cyanide complex [N(CH3)4][Fe(2,2′-bipy)(CN)4]·3H2O (2,2′-bipy is 2,2′-bi­pyridine) was synthesized as a building block for the construction of a new two-dimensional cyanide-bridged Fe–Cd bimetallic coordination polymer, [Fe(2,2′-bipy)(CN4)Cd(en)2]·H2O, in which ethyl­enedi­amine (en) adopts both bridging and chelating coordination modes.

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In the title salt, each cation shows a moderate distortion between the planes of the amide groups and the quinolinium rings. The tri­fluoro­methane­sulfonate anions are linked to organic cations via N—H⋯O hydrogen-bonding inter­actions involving the NH amide groups. In the crystal, weak C—H⋯O hydrogen bonds and π-stacking inter­actions between the quinolinium and phenyl rings link the organic cations into chains.

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The tetra­hydrated brucinium salt of p-arsanilic acid forms a three-dimensional hydrogen-bonded network featuring the previously described undulating layered brucinium host substructure accommodating the anions and water guest mol­ecules and stabilized by cation–anion N—H⋯O and O—H⋯O hydrogen-bonding inter­actions.

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In the title compound, the 1,3-dioxane ring is in a chair-like conformation, while the fused oxolane ring adopts an envelope form. In the crystal, classical O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules into a sheet structure.

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In [Ni(C16H14N3OS)2], the nickel ion is tetra­coordinated in a square-planar geometry by two independent mol­ecules of the ligand which act as mononegative bidentate N,S-donors and form two five-membered chelate rings. Close approach of hydrogen atoms to Ni2+ suggests anagostic inter­actions (Ni⋯H—C) are present.

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The title three-dimensional metal–organic framework (MOF) material features an anionic framework constructed from Zn2+ cations and benzene-1,3,5-tri­carboxyl­ate (BTC) organic anions. Charge balance is achieved by outer sphere ammonium cations formed by degradation of di-n-butyl­amine in the solvothermal synthesis of the material.

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A one-dimensional NiII coordination polymer has been prepared via solvothermal synthesis using dimethyl sulfoxide as solvent. The coordination polymer forms double-chains along [010] and exhibits π–π stacking and C—H⋯π inter­actions forming the inter­ior of the double-chains, separated from a C—H⋯π hydrogen-bonding network in the space between the double-chains.

Research communications

The first papers in this new format were published in July 2014. Research communications are longer papers with new text sections designed to help authors bring out the science behind their structure determinations. Figures are included in the published paper and, for the first time in Acta E, individual reports are not limited to single structure determinations. The Research communications format will make Acta E the natural home for structure determinations with interesting science to report.

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