issue contents

Journal logoIUCrDATA
ISSN: 2414-3146

November 2016 issue

Highlighted illustration

Cover illustration: 1,5-Di­chloro-1,1,2,2,3,3,4,4,5,5-deca­phenyl­penta­silane was obtained by a ring-opening reaction of deca­phenyl­cyclo­penta­silane. The chain of silicon atoms adopts an all trans conformation. One of the Cl atoms is in an anti­periplanar conformation with respect to the Si chain [Cl-Si-Si-Si = -156.40 (5)°] while the other Cl substituent adopts a synclinal conformation. See: Neumeyer, Kotil, Auner & Bolte [IUCrData (2016). 1, x161812].

metal-organic compounds



link to html
In the crystal structure of the coordination polymer, {(C4N2H14)[Mn2(C2O4)3]·6H2O}n, a two-dimensional honeycomb-like network is constructed from oxalate ligands and the MnII cations. Butane-1,4-di­ammonium ions are incorporated into the voids in the network as counter-cations.

link to html
In contrast to the previous crystal structure determinations (room-temperature data) of the title compound, there is no disorder observed at 100 K.

link to html
The crystal structure of the polymeric lead(II) thio­urea complex [PbIICl2(SCN2H4)2]n has been re-refined with significantly higher precision and accuracy using single-crystal X-ray diffraction data with a CCD detector at 100 K.

link to html
The structure of ferrocene­carb­oxy­lic anhydride is redetermined and the mol­ecular and crystal structure of the mol­ecule are detailed.

link to html
A cadmium 2-[3-(carb­oxy­meth­yl)adamantan-1-yl]acetate (adaH) chain coordination polymer with N,N′-bis­(pyridine-4-carboxamido)­piperazine (bpcp) co-ligands, [Cd(adaH)2(bpcp)]n, was isolated and structurally characterized by single-crystal X-ray diffraction. O—H⋯O hydrogen-bonding inter­actions construct supra­molecular layers, while non-classical C—H⋯O inter­actions form the full crystal structure of the title complex.

link to html
In the title complex bearing a new NAD+/NADH-analogous ligand bbn, [Zn(C22H14N4)Cl2], the zinc(II) ion has a distorted trigonal–bipyramidal environment, coordinated by three N atoms from the bbn ligand and two Cl ions.

link to html
A new CuII-based coordination polymer, obtained by a solvothermal method, shows a two-dimensional network which is connected by O—H⋯O hydrogen bonds to form a three-dimensional supra­molecular structure.

link to html
The title zinc(II) complex crystallizes with three independent complex mol­ecules in the asymmetric unit. The ZnII atoms are coordinated by three N atoms of the 4′-phenyl-2,2′:6′,2′′-terpyridine ligand, and by the N atoms of two NCS anions. In the crystal, the three mol­ecules are linked by a number of offset π–π inter­actions, forming columns along the a-axis direction. The columns are linked via C—H⋯S inter­actions, forming a fence-like arrangement parallel to (001).

link to html
The SnIV atom in the mol­ecular title complex exhibits a trigonal–bipyramidal coordination environment with the C atoms of phenyl rings in the equatorial plane and the O atoms of the salicylate anion and the OPPh3 group in the axial piositions.

link to html
The complex cation of the title compound adopts a distorted octa­hedral ClN4O coordination sphere.

link to html
The title cuprato(III) complex crystallizes as a tetra­hydro­furan monosolvate. The copper atom has a almost square-planar CuS4 coordination environment. The complex anion and the solvent mol­ecule are linked via N—H⋯O and N—H⋯S hydrogen bonds involving the diiso­propyl­ammonium cation.

organic compounds


link to html
In the crystal of the title spiro-pyrrolidine derivative, mol­ecules are linked by N—H⋯N and C—H⋯N hydrogen bonds, forming sheets parallel to the ab plane.

link to html
In the title compound, the orientation of the 2-oxo­propyl­idene group substituting the 1,5-benzodiazepine ring is determined by an intra­molecular N—H⋯O hydrogen bond.

link to html
The title mol­ecules are linked by C—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming a three-dimensional network.

link to html
The X-ray structure of an oxa­diazole derivative, prepared from a substituted thio­semicarbazide, is reported.

link to html
The crystal structure of (R)-camphor-4-phenyl­thio­semicarbazone is reported. The mol­ecular structure is stabilized by two intra­molecular hydrogen-bonding inter­actions with graph-set motifs S(5) and S(6). The centrosymmetric arrangement of the mol­ecules resembles a herringbone packing motif along [001].

link to html
The mol­ecule of the title compound exhibits point group symmetry 2, with the twofold rotation axis passing through the central S atom of the tris­ulfanediyl group.

link to html
The title compound features non-planar mol­ecules which are held together in the crystal by N—H⋯O, C—H⋯O and π–π stacking inter­actions.

link to html
The planar mol­ecular conformation is stabilized by intra­molecular N—H⋯O and C—H⋯N hydrogen bonds. In the crystal, inter­molecular N—H⋯O hydrogen bonds lead to R_{2}^{2}(8) ring motifs, and these aggregates are connected into sheets parallel to (101) via N—H⋯N hydrogen bonds.

link to html
The title benzoimidazole derivative is T-shaped, with the meth­oxy­phenyl and the fluoro­benzyl rings inclined to the benzoimidazole ring system by 40.91 (8) and 86.04 (8)°, respectively. In the crystal, mol­ecules are linked via two pairs of C—H⋯O hydrogen bonds, forming inversion dimers with R_{2}^{2}(28) and R_{2}^{2}(22) ring motifs. As a result of these hydrogen bonds, ribbons propagating along [010] are formed.

link to html
The title benzimidazole derivative, C24H22N2O3, is T-shaped with the meth­oxy­phenyl and benzyl rings inclined to the imidazole ring system by 46.73 (10) and 88.88 (15)°, respectively. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules into [101] C(14) chains.

link to html
The title mol­ecule, which was prepared by degradation of amoxicillin with copper(II) sulfate in methanol, is approximately planar. In the crystal, layers formed by O—H⋯O and N—H⋯O hydrogen bonds inter­penetrate each other.

link to html
The title compound, [1–9-NαC]-linusorb B3 (cyclo­linopeptide A), crystallized as an aceto­nitrile disolvate and is a new ortho­rhom­bic polymorph.

link to html
The title compound crystallizes as a zwitterion, with the negatively charged benzene­sulfonate group and the positively charged NH3+ group in mutually para positions. All the non-H atoms, except for one O atom of the sulfonate group, lie on a crystallographic mirror plane (Z′ = 1/2). In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, forming layers parallel to the bc plane.

link to html
In the title compound, the diphenyl-1,3,4-oxa­diazole unit is nearly planar but with the nitro group strongly twisted by 73.59 (16)° out of the plane of the benzene ring to which it is attached. In the crystal, C—H⋯O and C—H⋯N hydrogen bonds connect the mol­ecules, forming ribbons propagating along direction [010].

link to html
The crystal structure of 3,4-di­meth­oxy­acetobenzo­phenone is reported. In the crystal, mol­ecules are linked by C–H⋯O and π-π inter­actions.

link to html
Both asymmetric mol­ecules form carb­oxy­lic-acid inversion dimers in the crystal.

link to html
In the title hydrate, the dihedral angle between the aromatic rings is 37.70 (10)°.

link to html
The title carbazole derivative crystallized with two independent mol­ecules (A and B) in the asymmetric unit. In the crystal, the A and B mol­ecules are linked by a C—H⋯O hydrogen bond and stack along the b-axis direction.

link to html
The dihedral angle between the triazolo­pyrimidine and fluoro­phenyl rings is 39.16 (12)°. In the crystal, mol­ecules are connected through C—H⋯N hydrogen bonds.

link to html
The title compound is a carbazole derivative with the 3-position substituted by a nitro group and the 9-position substituted by an n-butyl group.

link to html
One of the phthalic acid carb­oxy­lic acid groups is deprotonated in the title salt. In the crystal, the anions are linked into an [001] chain by O—H⋯O hydrogen bonds. The cations are linked to these chains by N—H⋯O hydrogen bonds and weak C—H⋯O contacts, generating a three-dimensional network.

link to html
In the title chalcone derivative, the dihedral angle between the aromatic rings is 19.13 (15)° and the double bond adopts an E conformation. In the crystal, mol­ecules are connected by weak C—H⋯O hydrogen bonds, forming a chain propagating along the [001] direction.

link to html
In the title compound, the dihedral angle between the pyrazole and phenyl rings is 53.86 (12)°. The piperazine ring adopts a chair conformation with the exocyclic N—C bonds in equatorial orientations. In the crystal, mol­ecules are linked by very weak C—H⋯O hydrogen bonds, generating [010] C(8) chains.

link to html
The title salt has a layered structure with hydro­philic and hydro­phobic regions.

link to html
The bond between the two chiral C atoms act as the bridge connecting the six-membered phenyl rings, the five-membered 1H-tetra­zole ring and the acetamide unit. The mol­ecules are linked through inter­molecular C—H⋯O and N—H⋯N inter­actions.

link to html
3H-1,2-Benzodi­thiole-3-thione is a 1,2-di­thiole-3-thione derivative, a very promising bioactive compound family. The motivation behind the present study is understanding the crystal structure of this compound.

link to html
The title compound belongs to the family of 1,2-di­thiol-3-one derivatives, which contains bioactive compounds. Understanding the crystal structure of these compounds is the driving force behind this study.

link to html
The di­hydro­benzo­thia­zine unit is twisted by 1.0 (2)°. The packing comprises chains running parallel to the c axis formed by weak C—H⋯O hydrogen bonds.

link to html
In the title compound, the lattice solvent is strongly hydrogen bonded to the triazole­thione substituent. The main mol­ecules form columns parallel to the a axis with the solvent mol­ecules located between the columns. Within the columns, C—H⋯S hydrogen bonds and C—H⋯π(ring) inter­actions are operative.

link to html
The title compound was obtained by a ring-opening reaction of deca­phenyl­cyclo­penta­silane. The chain of silicon atoms adopts an all trans conformation. One of the Cl atoms is in an anti­periplanar conformation with respect to the Si chain [Cl—Si—Si—Si = −156.40 (5)°] while the other Cl substituent adopts a synclinal conformation.

link to html
The title 1,5-benzodiazepine forms chains in the crystal through N—H⋯O hydrogen bonds, reinforced by inter­molecular O—H⋯π(ring) and C—H⋯π(ring) inter­actions.

link to html
The title 1,2,4-triazole derivative crystallizes with a disordered dimethyl sulfoxide mol­ecule. In the crystal, the components form centrosymmetric dimers that are linked together by classical and non-classical hydrogen bonds, as well as π–π stacking.

link to html
Inversion dimers linked by pairs of N—H⋯N hydrogen bonds generate R_{2}^{2}(12) loops.

link to html
In the crystal of this bis-chalcone compound, the mol­ecules are linked via weak C—H⋯O hydrogen bonds, forming supra­molecular chains propagating along the [100] direction.

link to html
The title mol­ecule adopts a cup-shaped conformation in the crystal with the planes of the two benzene rings and the benzotriazole units close to being parallel.

link to html
In the title compound, the seven-membered benzodiazepine ring adopts a twist-boat conformation and the two aromatic rings are inclined to one another by 81.06 (15)°. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, forming chains propagating along the [10\overline{1}] direction.

link to html
The title hydrazide compound crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. The dihedral angle between the 4-meth­oxy­phenyl ring and the toluene ring is 88.13 (10)° in mol­ecule A and 61.47 (10)° in mol­ecule B. In the crystal, mol­ecules are linked via pairs of N—H⋯O hydrogen bonds, forming AA and BB inversion dimers with R_{2}^{2}(8) ring motifs.

link to html
The title pheno­thia­zine derivative crystallizes with two independent mol­ecules having similar conformations in the asymmetric unit. Both pheno­thia­zine units have a butterfly structure, with the dihedral angles between the planes of the benzene rings being 17.95 (13) and 12.65 (14)°.

link to html
The asymmetric unit of the title compound contains the two independent mol­ecules, which form a dimer via N—H⋯O hydrogen bonds.

link to html
The structure of the title pyrido[2,3-b]pyrazine is reported. Its crystal structure features offset π–π stacking inter­actions.

link to html
The structure of the monoclinic polymorph of the title compound is similar to that of the ortho­rhom­bic polymorph, and the aliphatic C atoms are also disordered. In the crystal, mol­ecules are linked by a pair of O—H⋯O hydrogen bonds, forming inversion dimers with an R_{2}^{2}(8) ring motif.

link to html
The structure of 4-(benzo[d]thia­zol-2-yl)-N,N-di­methyl­aniline is stabilized by π–π contacts.
Follow IUCr Journals
Sign up for e-alerts
Follow IUCr on Twitter
Follow us on facebook
Sign up for RSS feeds