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Journal logoIUCrDATA
ISSN: 2414-3146

January 2018 issue

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Cover illustration: 1,2,3-Selena­diazo­les are useful precursors for strained cyclo­alkynes and heterocycles, and are precursors for photochemically induced as well as for strain-accelerated click-reactions. Sixteen mol­ecules, i.e. four sets of four independent mol­ecules, of dibenzo[2,3:6,7]thiepino[4,5-d][1,2,3]selenadiazole fill the unit cell (Z' = 4). The four independent tetra­cyclic mol­ecules have very similar mol­ecular structures, each adopting a saddle shape. In the crystal, layers of mol­ecules with hydrogen surfaces extend parallel to the ab plane and are stacked along the c axis. See: Schollmeyer & Detert [IUCrData (2017). 3, x180070].

inorganic compounds


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It is shown that small amounts of carbon can be incorporated into the crystal structure of Al45Cr7, leading to the formula Al45Cr7C0.32.

metal-organic compounds


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The title compound, [(C6H5)4P][Fe(OSi(CH3)3)4], is a salt containing a cation with a central phospho­rous atom bonded to four phenyl groups in a tetra­hedral arrangement, while the anion contains a central iron(III) atom tetra­hedrally coordinated by four tri­methyl­silanolate ligands.

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The reported mononuclear complex has the CuII coordination centre coordinated by two 4-amino­phenyl­hydroxamate bidentate ligands in a distorted square-planar geometry. The asymmetric unit is completed by two methanol solvent mol­ecules, which are involved in hydrogen bonding with N—H functionalities of the free hydroxamate groups.

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The metal complex is composed of a copper centre trigonal–bipyramidally surrounded by the scorpionate ligand and an acetamide ligand with a hydrogen-bonded tri­fluoro­methane­sulfonate counter-ion.

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A nickel(II) cation and two lithium(I) cations are coordinated by two bridging N,N′-(pyridine-2,6-di­yl)bis­(tri­methyl­silyl­amide) ligands. The LiI cations are solvated by tetra­hydro­furan. This complex is a unique example of a heteromultimetallic complex combining an alkali metal and a transition metal.

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The silver(I) cation is eightfold coordinated by two symmetry-related tetra­dentate nitrilo­triacetamide ligands. The nitrate counter-anion is not involved in coordination.

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Two ruthenium atoms are joined by four 3,4,5-tri­meth­oxy­benzoate ligands forming a paddlewheel structure. Axial chloride ions bridge the diruthenium units giving zigzag chains.

organic compounds


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Ribbons of centric CN⋯Br contacts between adjacent mol­ecules form nearly planar sheets that stack translationally. This motif is isomorphous with the corresponding nitrile and tri­bromo nitrile, but is polytypic with the corresponding tri­bromo isocyanide.

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The intra­molecular structure is stabilized by a weak C—H⋯S hydrogen bond, which generates a S(6) graph-set motif, and a weak C—H⋯O contact. In the crystal, N—H⋯N and C—H⋯O hydrogen bonds leads to infinite one-dimensional chains along (201) and generate an R_{2}^{2}(7) ring-set motif.

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The asymmetric unit consists of one independent mol­ecule and two mol­ecules each located on twofold symmetry axes through the central C=O bond such that they each contribute half a mol­ecule each to the asymmetric unit. In the crystal, mol­ecules are linked through C—H⋯O hydrogen bonds, generating undulated mol­ecular sheets lying parallel to (110).

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In the title hydrated salt, an intra­molecular C—H⋯O hydrogen bond in the anion generates an S(6) loop. In the crystal, the constituents are linked into supra­molecular layers via O—H⋯O and N—H⋯O hydrogen bonds.

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The two independent mol­ecules in the asymmetric unit differ in the orientation of the benzyl substituent and are associated through complementary C—H⋯π(ring) inter­actions. Two of these units are formed into a tetra­molecular unit by pairs of C—H⋯O hydrogen bonds and an offset π–π stacking inter­action. Inversion related N—H⋯O and C—H⋯O hydrogen bonds bind these units into corrugated sheets by paired N—H⋯O and C—H⋯O hydrogen bonds. Additional C—H⋯O hydrogen bonds bind the sheets together.

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The asymmetric unit of the title compound contains two independent mol­ecules differing primarily in the orientations of the allyl substituents. The crystal packing involves slipped π–π stacking of indazole units, together with weak C—H⋯O and C—H⋯Br hydrogen bonds.

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In the title compound, the dihedral angle between the coumarin ring system and the pendant benzoyl group is 81.91 (7)°. In the crystal, weak C—H⋯O inter­actions link the mol­ecules into a three-dimensional network.

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The non-H atoms of the title mol­ecule are almost coplanar (r.m.s. deviation = 0.019 Å), apart from the phenyl group, which is disordered with two components of almost equal occupancy: the dihedral angle between them is 78.9 (3)°. In the crystal, weak C—H⋯N hydrogen bonds link the mol­ecules into [001] chains and aromatic π–π stacking inter­actions form columns parallel to the c-axis direction.

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The asymmetric unit of the title compound comprises two mol­ecules with similar conformations. In the crystal, weak C—H⋯F inter­actions form chains of mol­ecules and the chains are stacked to form layers parallel to (101).

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In the title compound, the dihedral angle between the aromatic rings is 15.90 (19)°. The mol­ecule features two intra­molecular N—H⋯O hydrogen bonds, which both close S(6) rings. In the crystal, weak C—H⋯O inter­actions link the mol­ecules into [010] chains.

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The crystal structure of 2-chloro-4-nitro­pyridine N-oxide is presented. The mol­ecular packing exhibits a herringbone pattern with the zigzag running along the b axis; here, there are no short contacts, hydrogen bonds, or π–π inter­actions.

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The two independent mol­ecules in the asymmetric unit differ in the orientations of the hexyl and phenyl substituents on the imidazolidine-2,4-dione ring. In the crystal, C—H⋯O hydrogen bonds between independent mol­ecules form chains along the a-axis direction, which are bound into ribbons by paired N—H⋯O hydrogen bonds. Additional C—H⋯O hydrogen bonds and C—H⋯π(ring) inter­actions tie the ribbons into a three-dimensional structure.

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In the crystal, pairwise N—H⋯O hydrogen bonds form centrosymmetric dimers which are connected into chains along the a-axis direction by pairwise C—H⋯N hydrogen bonds. The chains are formed into layers approximately parallel to [010] by C—H⋯O hydrogen bonds and the layers are connected along the b-axis direction by C—H⋯π(ring) inter­actions.


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In the title compound, the pyrimidine ring makes a dihedral angle of 1.5 (1)° with the meth­oxy­phenyl ring and 33.1 (1)° with the quinoline ring system. In the crystal, mol­ecules are consolidated in the crystal packing by weak C—H⋯π inter­actions and π–π stacking inter­actions.

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A weak intra­molecular N—H⋯S inter­action is observed in the title compound. In the crystal, inversion dimers linked by pairs of weak C—H⋯O inter­actions generate R_{2}^{2}(20) loops and the aromatic rings of neighbouring pairs of mol­ecules are involved in very weak π–π stacking inter­actions.

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In the title compound, the dihedral angle between the di­methyl­urea and phenyl group planes is 37.49 (7)°. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, generating chains propagating in the [010] direction.

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The structure of a di­methyl­thio­urea derivative is reported. In the crystal, mol­ecules are stacked along the b-axis and inter­molecular N—H⋯S contacts form chains of mol­ecules along [010].

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In the title methyl­carbamate derivative, the bromo­chloro­phenyl ring is inclined to the methyl­carbamate unit by 32.73 (7)°is reported. In the crystal, N—H⋯O hydrogen bonds form chains of mol­ecules parallel to [100].

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In the title compound, the dihedral angle between the aromatic rings is 83.5 (1)°. In the crystal, mol­ecules are linked by N—H⋯O and N—H⋯N hydrogen bonds, generating (001) sheets.

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Head-to-tail C(7) chains form, derived from weak hydrogen bonding between the cyano N atom and the para H atom. No short contacts involving Br atoms are observed.

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The title compound crystallizes with two independent mol­ecules (A and B) in the asymmetric unit with very similar conformations. In the crystal, mol­ecules are linked via pairs of C—H⋯O hydrogen bonds, forming dimers with an R_{2}^{2}(18)set-graph motif. The dimers are linked via C—H⋯O hydrogen bonds, forming slabs lying parallel to (100).

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The title compound is built up from two fused phenyl rings. The naphthalene ring system is approximately planar.

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The asymmetric unit of the title solvate comprises two C17H16N8S2 mol­ecules and a di­methyl­formamide mol­ecule disordered about a crystallographic inversion centre. Both triazole mol­ecules feature an intra­molecular C—H⋯N inter­action, which generates an S(6) ring in each case.

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In the title compound, the dihedral angle between the heterocyclic rings is 10.2 (2)°. In the crystal, C—H⋯O inter­actions form chains along [010]. π–π inter­actions are observed between the phen­yl–pyrazolyl unit and the phenyl­ene group of a neighbouring mol­ecule.

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In polymorph I of the title compound, C7H5NO3, the dihedral angle between the benzene ring and the nitro group is 10.41 (4)°.

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In the crystal of the title compound, the 2:1 unit of electron donor and acceptor is formed through a charge-transfer inter­action. An F⋯F short contact is observed.

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The four independent tetra­cyclic mol­ecules in the title compound have very similar mol­ecular structures, each adopting a saddle shape.

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The strained cyclo­butane ring in a cage dione undergoes rapid reductive cleavage in the presence of metal and acid, affording the title cage compound, C19H24O2, through an unusual rearrangement.

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The structure of 5-(2-chloro­phen­yl)-3-(2H-chromen-3-yl)-1,2,4-oxa­diazole is stabilized by C—H⋯O and C—H⋯Cl hydrogen bonds, together with offset π–π stacking inter­actions.

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In 2-benzyl-6-nitro-2H-indazole, the dihedral angle between the indazole ring system and pendant benzene ring is 65.87 (7)°.

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In the title compound, the central 4H-pyran ring adopts a flattened boat conformation while both cyclo­hexenone rings adopt envelope conformations. The pyran ring and the substituent benzene ring make a dihedral angle of 86.45 (2)°.

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In the solid, N—H⋯O and C—H⋯O hydrogen bonds form chains along the c axis that are connected into layers parallel to [100] by offset π–π stacking inter­actions between inversion-related benzene rings and by C—H⋯π(ring) inter­actions with the pyridyl rings. Pyridyl rings protruding from the surfaces of the layers partially inter­calate with those in adjacent layers.

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The title compound is a racemic single crystal including two crystallographically independent sorbose mol­ecules in the symmetric unit.

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The asymmetric unit is composed of two independent mol­ecules, which are related by a pseudo-inversion centre. One of the mol­ecules has a disordered thio­phenyl group.
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