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Journal logoIUCrDATA
ISSN: 2414-3146

February 2017 issue

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Cover illustration: In the 1,2,4-triazole-thione derivative, (E)-2-({[3-Benzyl­sulfan­yl-5-(p-tol­yl)-4H-1,2,4-triazol-4-yl]imino}­meth­yl)phenol, the three aryl rings are inclined to the 1,2,4-triazole ring by 88.66 (8), 24.48 (8) and 17.97 (7)°. In the crystal, mol­ecules are linked by O-H...N hydrogen bonds, forming chains propagating along the b-axis direction. See: Hou, Li & Wang [IUCrData (2017). 2, x170211].

inorganic compounds


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The title compound, Ba2VO4Br, crystallizes in the ortho­rhom­bic space group Pbcm. Its crystal structure is isotypic with the structure of chlorspodiosite, Ca2PO4Cl.

metal-organic compounds


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In the crystal structure of the title compound, planar [PdCl2{(C6H4)(NH2)2}] mol­ecules are stacked into columns along the c axis, suggesting Pd⋯Pd inter­actions.

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The dimeric rhodium(II) complex of [Rh2(bzt)4(pip)2] is presented. The complex lies across an inversion centre with the unique RhII ion in a slightly distorted octa­hedral coordination environment.

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In the neutral RuII complex with 1,10-phenanthroline-5,6-dione, carbonyl and chloride ligands, the coordination sphere of the RuII atoms is that of a slightly distorted C2N2Cl2 octa­hedron, with the Cl atoms in a trans and the CO ligands in a cis configuration.

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The copper ion in the title complex adopts an axially elongated octa­hedral coordination geometry with the two bidentate organic ligands in equatorial positions and the two monodentate perchlorate ions in axial sites. Inter­molecular N—H⋯O and C—H⋯O hydrogen bonds lead to the formation of layers parallel to (101).

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The asymmetric unit of the title compound contains an amidinate ligand and tin(II) bromide. The crystal structure features N—H⋯Br hydrogen bonds.

organic compounds


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In the crystal, mol­ecules are connected by bifurcated N—H⋯(N,O) and N—H⋯(O,O) hydrogen bonds, generating (100) sheets.

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The crystal packing consists of bilayers parallel to (001) generated by three C—H⋯O hydrogen bonds.

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In the title compound, the mean plane of the meth­oxy­phenyl ring makes dihedral angles of 51.63 (8) and 50.86 (8)° with the terminal phenyl rings.. The crystal structure features C—H⋯O hydrogen bonds.

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The asymmetric unit of the title compound consists of two independent mol­ecules. In the crystal, C—H⋯X (X = Cl, N, O) hydrogen bonds and C—H⋯π and π-stacking inter­actions are observed: together these generate a three-dimensional network.

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In the crystal, mol­ecules are linked via pairs of weak C—H⋯O hydrogen bonds, forming the inversion dimers with R_{2}^{2}(10) ring motifs.

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The indolinone moieties are nearly planar and an intra­molecular C=O⋯π inter­action between the carbonyl group of one indolin-2-one system and the five-membered ring of the other helps to determine the mol­ecular conformation. N—H⋯O hydrogen bonds generate zigzag chains of mol­ecules running parallel to the b-axis direction that form sheets parallel to (001) through pairwise O—H⋯O hydrogen bonds and complementary π–π stacking between the indolinone ring systems.

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The `pincer' conformation adopted by the title mol­ecule is due in part to two intra­molecular C—H⋯π(ring) inter­actions. Pairwise N—H⋯N hydrogen bonds link mol­ecules into dimers which are then formed into a three-dimensional net through three sets of C—H⋯S hydrogen bonds and a set of C—H⋯π(ring) inter­actions.

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There are two organic mol­ecules and one water mol­ecule in the asymmetric unit of the title compound. The mol­ecules are connected through a water mol­ecule via N—H⋯O and O—H⋯O hydrogen bonds.

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In the title compound, the indole ring system makes dihedral angles of 87.24 (1) and 77.58 (1)° with the fluoro­benzene and phenyl rings, respectively. The mol­ecular structure is stabilized by a C—H⋯O and a C—H⋯Br intra­molecular hydrogen bond, which generate S(6) and S(8) ring motifs, respectively.

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The asymmetric unit contains four very similar ion pairs and one solvent mol­ecule. In the crystal, layers of parallel chloro­form-filled channels formed by two different ion pairs alternate with layers formed by the other two ion pairs.

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In the title crystal, 3,5-di­amino-4H-1,2,4-triazol-1-ium cations, 4-nitro­benzoate anions and water mol­ecules are linked by N—H⋯O, N—H⋯N, O—H⋯O, C—H⋯O and π–π inter­actions to form layers parallel to (\overline{1}01).

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In the solid state structure of the title compound, the N atoms are protonated and the C—O bond lengths are 1.265 (2) Å, hence the compound crystallizes as a double zwitterion, with intra­molecular N—H⋯O hydrogen bonds forming S(6) ring motifs. The whole mol­ecule is generated by twofold rotational symmetry, with the twofold axis bis­ecting the central –CH2—CH2– bond of the bridging octane chain.

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In the crystal of the title compound, mol­ecules are linked by pairwise N—H⋯N and C—H⋯N hydrogen bonds, forming ribbons running along the a-axis direction. The ribbons are connected by C—H⋯Cl hydrogen bonds, forming a three-dimensional supra­molecular structure.

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The mol­ecules of the title compound exhibit twofold rotational symmetry, and the fluoro­carbon chains adopt helical conformation.

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In the crystal of the title compound, mol­ecules are linked by N—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming slabs parallel to the ac plane.

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The title compound, C20H19N5S, adopts a `contorted' conformation: the dihedral angle between the heterocyclic rings is 86.54 (6)°.

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The title compound is non-planar with the phenyl ring of the phenethyl­acetamide residue is inclined to the benzo­furan ring system by 84.8 (3)°. In the crystal, N—H⋯O hydrogen bonds together with π–π stacking inter­actions, stabilize the structure.

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In the crystal of the title compound, mol­ecules are linked by O—H⋯O hydrogen bonds, forming a trimer with an R_{3}^{3}(6) ring motif.

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The asymmetric unit of the title salt contains two glutaminium cations and two 4-methyl­benzene­sulfonate anions. The crystal packing features weak inter­molecular C—H⋯O, O—H⋯O and N—H⋯O hydrogen bonds.

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The title mol­ecule is a Schiff base. It is approximately planar, with the highest deviation from planarity of 0.096 (4) Å for the methyl C atom of the meth­oxy group.

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The iodo­quinolinyl moiety (r.m.s. deviation = 0.044 Å) makes dihedral angles of 87.44 (10) and 88.64 (10)° with the chloro- and meth­oxy-substituted benzene rings, respectively. The crystal features relatively strong meth­oxy­benzene-C—H⋯O(quinolin­yl) hydrogen bonds, leading to helical supra­molecular chains along the a-axis direction. Additional C—H⋯O inter­actions along with π-stacking consolidate the three-dimensional mol­ecular packing.

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In the title compound, the dihedral angle between the mean planes of the two aromatic rings is 66.55 (8)°. The crystal packing features by inter­molecular C—H⋯O contacts.

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The title pyran­opyran derivative is planar, with an r.m.s. deviation of 0.042 Å. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, involving the same acceptor atom and enclosing an R_{2}^{1}(6) ring motif, forming chains propagating along [001].

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The structure of the title bis-chalcone derivative, which has crystallographic mirror symmetry, is reported.

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In the crystal, the asymmetric unit contains two independent mol­ecules with almost identical conformations.

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The mol­ecular and crystal structures of the title hydrated oxazolidinone derivative is reported. The two carbonyl groups are oriented anti to one another. In the crystal, O—H⋯O, C—H⋯O and C—H⋯F hydrogen bonds generate a three-dimensional supra­molecular architecture.

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In the title 1,2,4-triazole–thione derivative, the three aryl rings are inclined to the 1,2,4-triazole ring by 88.66 (8), 24.48 (8) and 17.97 (7)°. In the crystal, mol­ecules are linked by O—H⋯N hydrogen bonds, forming chains propagating along the b-axis direction.

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The asymmetric unit of the title compound, C9H3Cl9, contains one mol­ecule. Two slightly different conformations with nearly C3 h symmetry are mutually disordered in a 1:1 ratio. This disorder enhances the overall structural symmetry to D3h.

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The asymmetric unit of the title salt comprises one half of the piperazine-1,4-diium dication lying on a twofold rotation axis and one 3-carb­oxy-2,3-di­hydroxy­propano­ate anion.

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In the crystal packing of the title compound, C7H6N2Se, the mol­ecules are arranged in rods along the b axis and form dimeric units due to inter­molecular Se⋯N contacts of 2.982 (2) Å. The mol­ecules are further linked by weak π–π stacking inter­actions between the 2,1,3-selena­diazole and six-membered aromatic rings [centroid–centroid distance = 3.8509 (11) Å abd ring slippage = 1.539 (3) Å].

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The mol­ecular and crystal structure of the title triazole derivative is reported. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯F hydrogen bonds, forming a three-dimensional supra­molecular structure.

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The structure of the title bis-chalcone derivative, which has crystallographic inversion symmetry, is reported. The crystal structure features C—H⋯O and C—H⋯F hydrogen bonds.

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In the crystal, mol­ecules are linked via pairs of C—H⋯O hydrogen bonds, forming inversion dimers with R_{2}^{2}(16) ring motifs.

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The title zwitterion features an intra­molecular N—H⋯O hydrogen bond. In the crystal, aromatic π–π stacking occurs [shortest centroid–centroid distance = 3.574 (3) Å] and C—H⋯O inter­actions are also observed.

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The mol­ecular and crystal structures of the title pyrazolone derivative are reported. The crystal packing features N—H⋯O, N—H⋯N and C—H⋯N hydrogen bonds and a π–π stacking inter­action.

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In the title imidoyl chloride, the dihedral angle between the 4,6-di­chloro­quinoline ring system and the 3-chloro­phenyl ring is 18.20 (4)°.

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The title organic salt, synthesized by methyl­ating 4-picoline with methyl iodide, crystallized with three independent 1,4-di­methyl­pyridinium cations and three independent iodide anions in the asymmetric unit.

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The complete mol­ecule of 1,4-bis­(1H-1,2,4-triazol-1-yl)benzene is generated by inversion symmetry.

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The title compound crystallizes as a hydrated zwiterion.

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The title compound is built up from a four-membered ring to which a six- and a five-membered ring are fused. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, forming chains propagating along the b-axis direction.

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In the crystal, the asymmetric unit contains two independent mol­ecules with an almost identical conformation.

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The mol­ecular and crystal structure of the title chalcone derivative is reported. In the crystal, mol­ecules are linked by weak hydrogen bonds, forming chains propagating along the c-axis direction.

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The crystal structure of the title pyrazole derivative is stabilized by a variety of hydrogen bonds and two C—H⋯π(ring) contacts.

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The cation is protonated at the amine N atom and the anion is deprotonated at the hy­droxy O atom of the sulfonate group. The crystal structure features N—H⋯O and O—H⋯O hydrogen bonds.

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The title compound is a di­acetyl­ene derivative. In the crystal, the mol­ecules are linked by C—H⋯π inter­actions, forming centrosymmetric dimers.

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The title racemic spiro compound, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit in whch the mean plane of the phenanthrene unit is twisted by 82.38 (5) and 80.25 (5)° with respect to the mean plane of the fluorene unit. In the crystal, the A and B mol­ecules are linked by a pair of C—H⋯O hydrogen bonds, and a pair of short Br⋯O contacts [2.935 (2) Å], forming a centrosymmetric four-mol­ecule unit.

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A high-quality structure determination of cannabidiol was possible using the rather uncommon Cu Kβ wavelength radiation, and confirmed the absolute structure to be R,R.

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In the title compound, the benzodioxole and di­hydro­isoxazole units are bridged by a methyl­ene group. The di­hydro­isoxazole ring is syn-clinal with respect to the benzodioxole, while the pyridine is anti-periplanar to the adjacent benzene ring.

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The title compound is L-shaped and the dihedral angle between the benzene rings is 89.17 (9)°.
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