issue contents

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

October 2016 issue

Highlighted illustration

Cover illustration: The fruit rind of M. malabarica (family: Myristicaceae) is popularly known as Rampatri in Mumbai, India. It is used as an exotic spice in various Indian cuisines and also as a phytomedicine. A detailed phytochemical investigation of a methanol extract of the fruit rind of M. malabarica was carried out and a new type of molecule, an aryl cyclohexyl nonanoid, was isolated as a minor component. It was shown to exhibit anti-proliferative activity against various cancer cell lines. It comprises three molecular components, a 4-hydroxyphenyl ring, a 3,5-dihydroxcyclohexa-2,5-dienone ring and a bridging nonanoyl moiety. In the crystal, molecules are linked by pairs of O-H...O hydrogen bonds, forming inversion dimers with an R22(36) ring motif. See: Bauri, Foro & Do [Acta Cryst. (2016). E72, 1408-1411].

research communications


link to html
The asymmetric unit comprises of one 3-chloro­thio­phene-2-carb­oxy­lic acid (3TPC) and one half of a 4,4′-bi­pyridine (BPY) mol­ecule linked together via an O–H⋯N hydrogen bond.

link to html
The whole mol­ecule of the title compound is generated by inversion symmetry; the central benzene ring being situated about a crystallographic inversion center. The aromatic ring of the julolidine moiety is inclined to the central benzene ring by 33.70 (12)°, and the conformation about the C=N bonds is E. There are two intra­molecular O—H⋯N hydrogen bonds in the mol­ecule, generating S(6) ring motifs.

link to html
Crystal structures of two 4-substituted derivatives of 2-acetyl­phenol are discussed comparatively with reference to modes of hydrogen bonding.

link to html
In the crystal, the title centrosymmetric ZnII complex mol­ecules are linked by O—H⋯O hydrogen bonds into supra­molecular chains propagating along the [110] direction.

link to html
In the title compound, the indazole ring system is oriented at dihedral angles of 25.04 (4) and 5.10 (4)° o the furan and benzene rings, respectively

link to html
In the two independent mol­ecules in the asymmetric unit of the title compound, the cyclo­hexane rings adopt a chair conformation, while the oxane rings are also puckered. In the crystal, O—H⋯ O hydrogen bonds connect adjacent mol­ecules, forming a C(6) helical chain running along the [100] direction.

link to html
In the title complex two W(CO)5 moieties are bridged by a bis­(di­phenyl­phosphan­yl)ethane (dppe) ligand. Both tungsten atoms have a slightly distorted octa­hedral coordination.

link to html
The second polymorph (monoclinic form) of the [Re(NCS){LH(Me)NO}(CO)3] complex, where LH(Me)NO is N-methyl­pyridine-2-carboxamide, has been obtained and structurally characterized by X-ray diffraction and supported by DFT calculations.

link to html
The title compound features an amine-N-capped octa­hedral coordination geometry for YbIII defined by an N4O3 donor set. The packing features supra­molecular layers sustained by C—H⋯O, C—H⋯π(ar­yl) and C—Cl⋯π(ar­yl) inter­actions.

link to html
In the hydrated complex composed of dinuclear CuII complex cations, uncoordinated 4-hy­droxy­benzoate anions and water mol­ecules of crystallization, the CuII ions are bridged by a 4-oxidobenzoate ligand, each metal ion is five-coordinated by two chelated 1,10-phenanthroline (phen) mol­ecules and one anion O atom in distorted trigonal bipyramid geometry.

link to html
The CuII ion in the title compound shows a distorted square-pyramidal coordination geometry with two N and one O atoms of the mpmapOH ligand and two Cl anions. In the crystal, mol­ecules are connected by hydrogen bonds and π–π inter­actions, forming a strong supra­molecular network along the a-axis direction.

link to html
The crystal structure of a new inorganic–organic hybrid material, (C6H16N2O)[CdCl1.90I2.10], consists of 4-(2-ammonio­eth­yl)morpholin-4-ium cations and di­chlorido­diiodido­cadmate/chlorido­tri­iodido­cadmate (0.90/0.10) anions connected by hydrogen bonds into a three-dimensional network.

link to html
An aryl cyclo­hexyl nona­noid, an anti­proliferative compound, has been extracted from spice from M. myristica using gradient solvent elution. In the crystal, inter­molecular hy­droxy O—H⋯Ocarbon­yl hydrogen-bonding inter­actions generate large 36-membered centrosymmetric cyclic dimers, which are then extended into one-dimensional ribbons along [1\overline{1}1].

link to html
The reaction of manganese dichloride and iron dichloride with the ligand 5,6-bis­(pyridin-2-yl)pyrazine-2,3-di­carb­oxy­lic acid leads to the formation of isotypic binuclear complexes which have a cage-like structure.

link to html
Two CrIII ions (each with site symmetry 2..) in the title compound have a distorted octa­hedral coordination environment with four N atoms of a cyclam ligands and two chloride ions or one oxalate bidentate ligand in a cis position whereby the cyclam ligands adopt a cis-V conformation. The crystal packing is stabilized by extensive hydrogen-bonding inter­actions among the cyclam N–H groups, the Cl ligands, and O atoms of the oxalate and ClO4 anions.

link to html
The title complex shows selective sensitivity to detecting nitro­benzene in DMF media due to the fluorescent quenching.

link to html
A two-dimensional polymeric structure based on (E)-3-(3-(carb­oxy­meth­oxy)phen­yl)acrylic acid (H2L) and 3-(pyridin-4-yl)pyrazole (pp) ligands, has been successfully synthesized under solvothermal conditions. In the crystal, helical chains formed by pp and L ligands connected to the Co metal, propagate parallel to the a axis.

link to html
The two epimers from the unusual thermal C6-epimerization of 5-oxo-1,2,3,5,5a,6,7,9b-octa­hydro-7,9a-ep­oxy­pyrrolo­[2,1-a]iso­indole-6-carb­oxy­lic acid, 5a(RS),6(SR),7(RS),9a(SR),9b(SR) and 5a(RS),6(RS),7(RS),9a(SR),9b(SR) have similar geometries but differ in their hydrogen-bonded crystal-packing modes

link to html
A new sodium hafnium disilicate was detected as an major inter­mediate product of a global reaction between borosilicate glass and hafnium. The composition of this phase was determined to be Na2HfSi2O7 by laboratory powder diffraction and Rietveld refinement.

link to html
We report a redetermination based on single-crystal neutron diffraction data and Raman spectra for glycine zinc sulfate penta­hydrate.

link to html
A near linear geometry for the gold(I) atom defined by a P, S donor set is found in the title compound; an intra­molecular Au⋯O short contact is noted. Supra­molecular layers sustained by C—H⋯π and π—π inter­actions feature in the crystal.

link to html
In the title salt, C18H26N42+2·Cl·2H2O, the N,N-bis­(pyridin-4-ylmeth­yl)cyclo­hexane-1,4-di­ammonium dication lies on a crystallographic inversion center, and the central cyclo­hexyl ring adopts a chair conformation. In the crystal, dications, anions and solvent water mol­ecules are connected via N/C/O—H⋯Cl and N—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming a three-dimensional network.

link to html
The structure of the title mol­ecular salt, [C5H7N2][(HO)2OP(CH2)9PO2(OH)], shows a three-dimensional network with hydrogen bonding, π–π stacking, and van der Waals forces-dominated layered regions.

link to html
The title imidazo[2,1-b][1,3,4]thia­diazole derivative is non-planar, with the 4-methyl­benzyl and chloro­phenyl rings being inclined to the imidazo[2,1-b][1,3,4]thia­diazole ring system by 64.5 (1) and 3.7 (1)°, respectively.

link to html
The mol­ecular structure of the title compound confirms the findings of FTIR, elemental analysis, ESI–MS analysis and TG analysis. By using the density functional theory (DFT) (B3LYP) method with 6-31G(d) basis set, the structure has been calculated and optimized. In the crystal, two types of O—H⋯O hydrogen bonds connect the mol­ecules, forming a two-dimensional network parallel to (001).

link to html
The title compound crystallizes with two mol­ecules in the asymmetric unit, each mol­ecule adopting a `boxing-glove' shape.

link to html
The salt compound presented is an example of a 2-chloro imidazolidinium structure where the formerly carbene carbon has a trigonal–planar geometry.

link to html
The coordination polymeric silver(I)–diclofenac complex including pyrimidine is based on a centrosymmetric carboxyl­ate O:O′-bridged dinuclear unit which is extended through N-atom donors of the pyrimidine ligand into a two-dimensional layered structure

link to html
Heavily distorted trigonal–pyramidal coordination geometries, each based on a C3S2 donor set and with the loosely bound S atom approximately trans to one of the ipso-C atoms, are found in the title compounds (C6H5)3Sn[S2CN(Ben)CH2CH2Ph] and (C6H5)3Sn[S2CN(CH2CH2OMe)2].

link to html
Exploring the role of azido anions led to the structure of this heteroleptic Fe complex with two azide ions and two quinolin-8-amine ligands.

link to html
The crystal structure of the title compound consists of discrete octa­hedral complexes that are linked by inter­molecular O—H⋯S, C—H⋯Cl, C—H⋯S and C—H⋯Cl hydrogen bonding.

link to html
In the title salt, [Ag(qPyr)2]CF3SO3 where qPyr = 1-(quinoline-2-yl­methyl­ene)amino­pyrene, the AgI atom exhibits a distorted tetra­hedral coordination by two chelating 1-(quinoline-2-yl­methyl­ene)amino­pyrene ligands.

link to html
The title compounds are partially condensed products of hydrolysed tri­methyl­tin chloride. In the two structures, short cationic tris­tannatoxanes (C9H29O2Sn3) are bridged by a diformatotri­methyl­tin anion or a chloride anion.

link to html
In the structure of the title compound, cooperative C—H⋯O=C, C—H⋯π and offset π–π inter­actions generate supra­molecular nanotubes which accommodate the 2,3-di­chloro­benzene solvent mol­ecules.

link to html
The packing of the title benzoxazine derivative features C—H⋯F hydrogen bonds, which form a sheet structure further linked via weak C—H⋯π hydrogen bonds.

addenda and errata


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.

Journal news

Acta E is now included in the Thomson Reuters Emerging Sources Citation Index.

ESCI

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds