issue contents

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

May 2017 issue

Highlighted illustration

Cover illustration: 1,3,2-Diazaphospholidines are a class of N-heterocyclic phosphines (NHPs) that feature an N-P-N moiety bridged by a C2H4 fragment, thus forming a five-membered ring. Derivatives are often substituted by alkyl, aryl or halogen groups at the phosphorus position, allowing them to serve as both ligands and/or precursors in organometallic chemistry. The featured compound, 2-chloro-1,3-bis(2,6-diisopropylphenyl)-1,3,2-diazaphospholidine 2-oxide, is closely related to these compounds and its analogues are commonly used as precursor molecules for the synthesis of pharmaceuticals targeted towards immunosuppressants and chemotherapy medications. See: Veinot, Hendsbee & Masuda [Acta Cryst. (2017). E73, 476-480].

research communications


link to html
The title compound is not planar due to the folding of the seven-membered ring. In the crystal, mol­ecules are packed opposite each other to minimize the electronic repulsion but the long inter­molecular distances indicate that no directional contacts are found.

link to html
The packing is centred on bis­(piperidinium) sulfate ribbons parallel to the c axis; the cations are hydrogen bonded to the sulfate by N—H⋯O and C—H⋯O inter­actions. The 1,3-di­methyl­urea mol­ecules are also hydrogen bonded to sulfate O atoms, and project outwards from the ribbon parallel to the b axis.

link to html
Single crystals of anti­mony-doped germanium were obtained by chemical transport reaction and characterized by X-ray diffraction. The structure crystallizes as a commensurate superstructure of the diamond-type α-Ge structure.

link to html
The mol­ecular and crystal structures of 3-(2,5-dimeth­oxy-3,4,6-tri­methyl­phen­yl)propyl methacrylate and 3-(2,4,5-trimethyl-3,6-dioxo­cyclo­hexa-1,4-dien­yl)propyl methacrylate, synthesized as precursors to redox-active polymer gel systems, are reported.


link to html
The octa­hedrally coordinated SnIV atom in [Sn(C7H6F)2Cl2(C2H6OS)2] is located on a centre of inversion so the resulting donor C2Cl2O2 donor set is all-trans. The three-dimensional mol­ecular packing is sustained by C—H⋯F, C—H⋯Cl and C—H⋯π inter­actions.



link to html
A new cyclo­diphosphazane, [EtNP(S)NMe2]2, was synthesized and characterized by NMR and EDX spectroscopy and single-crystal XRD. The stability of the structure is ensured only by van der Waals inter­actions and the their prevalence is confirmed by an analysis of the three-dimensional Hirshfeld surface (HS) and two-dimensional fingerprint plots (FP).

link to html
The structure of an oxazolonaphthyridinone derivative unexpectedly formed during the synthesis of pyridodiazepinediones is reported.

link to html
The mol­ecular structures of two isotypic titanium(III) complexes bearing an tri­methyl­aluminium or -gallium motif are reported. In both compounds, two methyl groups coordinate to the metal atoms, viz. Ti and Al(Ga), and in a μ2 manner.

link to html
The diep­oxy monomer (DGE-Eu) was synthesized from eugenol by a three-step reaction. It consists of a 1,2,4-tris­ubstituted benzene ring substituted by diglycidyl ether, a meth­oxy group and a methyl­oxirane group. The three-membered oxirane rings are inclined to the benzene ring by 61.0 (3) and 27.9 (3)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming layers parallel to the ab plane.

link to html
The title compounds are cadmium bromide and cadmium iodide complexes of the ligand N′-(pyridin-2-yl­methyl­ene)picolinohydrazide. In both compounds, the Cd2+ ion is ligated by one O atom and two N atoms of the tridentate ligand, and by two halide ions. Both have fivefold coordination spheres with a distorted square-pyramidal geometry.

link to html
The title isatin thio­semicarbazone derivative is an inter­mediate in the synthetic pathway of HIV-1 reverse transcriptase inhibitors. A mol­ecular docking evaluation of the title compound with the ribonucleoside diphosphate reductase (RDR) enzyme was carried out.

link to html
In {[Co(C10H11O2)2(H2O)3]·2H2O}n, the CoII atom is coordinated by two TMB anions and two water mol­ecules in the basal plane, while another water mol­ecule bridges the CoII atoms in the apical directions, forming polymeric chains running along [001].

link to html
In the structure of BaCu1/3Ta2/3S3, the Cu and Ta atoms are occupationally disordered on the same site in a ratio of 1/3:2/3.

link to html
The title hydrated mol­ecular salt was prepared by deprotonation of enanti­opure L-tartaric acid with racemic sec-butyl­amine in water. Only one enanti­omer was observed crystallographically, resulting from the combination of (S)-sec-butyl­amine with L-tartaric acid.

link to html
The di­thio­carbamate ligand chelates one CuI atom and each S atom bridges a second CuI atom and thus, is tetra­coordinate. The core of the mol­ecule comprises Cu3Cl2S2 and defines seven corners of a distorted cube.

link to html
In the title compound, a pheno­thia­zine moiety is linked to a planar carbazole unit (r.m.s. deviation = 0.029 Å) by a C—C single bond. Their mean planes are inclined to one another by 27.28 (5)°, and the pheno­thia­zine moiety possesses a typical butterfly structure with a fold angle of 27.36 (9)° between the two benzene rings.

link to html
The whole mol­ecules of the three title pyrazine-2,5-dicarboxamide compounds are generated by inversion symmetry. Each mol­ecule has an extended conformation with the pyridine rings being inclined to the pyrazine ring by 89.17 (7), 75.83 (8) and 82.71 (6)°.

link to html
The synthesis, spectroscopic and crystal structure of 2-chloro-1,3-bis­(2,6-diiso­propyl­phen­yl)-1,3,2-di­aza­phospho­lidine 2-oxide are reported.

link to html
The 1:1 co-crystal comprising two fused-ring mol­ecules features significant hydrogen bonding between the 1,8-di­hydroxy­anthra­quinone coformers with the main links between the resulting dimeric aggregates and the bromo­naphtho­quinone coformer being of the type C—H⋯O.

link to html
Twisted and half-chair conformations are found for the five- and six-membered rings comprising the fused-ring system in the title isoaltholactone derivative. In the mol­ecular packing, linear supra­molecular chains sustained by hy­droxy-O—H⋯N(amine) hydrogen bonding are evident.

link to html
In the mol­ecule of the title compound, the central S2C=C(CN)C moiety is planar (r.m.s. deviation = 0.029 Å). The C=O and C—CN groups are trans to each other across their common C—C bond. In the crystal, one classical and two `weak' hydrogen bonds combine with borderline N⋯N and S⋯S contacts to form layers parallel to (10\overline{2}).

link to html
In the title hydrated salt, (C10H28N4)4+·2[Cr2O7]2−·H2O, the two unique cations lie about an inversion centre. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds connect the anions, cations and water mol­ecule, forming a three-dimensional network


link to html
The title compound, known as quafrinoic acid, is a penta­cyclic triterpene isolated from Nauclea Pobeguinii. The compound is composed of five fused six-membered rings and the mol­ecular conformation is stabilized by intra­molecular C—H⋯O inter­action, forming S6 and S8 rings.

link to html
The two orthophosphates BaMn2Fe(PO4)3 and SrMn2Fe(PO4)3 are isotypic and resemble an alluaudite-like structure. The chains characterizing the alluaudite structure are built up from edge-sharing [MnO6] and [FeO6] octa­hedra linked by PO4 tetra­hedra.

link to html
The title compound is a pharmacopoeia reference standard for determining impurities in the drug Pregabalin, used for the treatment of epilepsy and diabetic neuropathic pain.

link to html
The title compound, a bromo derivative of pyran­ocoumarin, possesses photobiological activity. It was formed by bromination of seselin by using NBS in MeOH at room temperature. In the crystal, mol­ecules are linked by π–π stacking inter­actions and weak C—H⋯O inter­actions, forming layers parallel to (001).

link to html
The title complex is situated on a twofold rotation axis and forms an alternating layered structure with a a three-dimensional hydrogen-bonding network.


link to html
The crystal structures of hydro­thermally synthesized AgAl(HAsO4)2, AgGa(HAsO4)2, AgGaAs2O7 and NaGaAs2O7 are reported. The first two compounds are representatives of the MCV-3 structure type, which is characterized by a three-dimensional anionic framework of corner-sharing alternating M3+O6 octa­hedra and singly protonated AsO4 tetra­hedra. Inter­secting channels parallel to [101] and [010] host the Ag+ cations. The two diarsenate compounds are representatives of the NaAlAs2O7 structure type, characterized by an anionic framework topology built of M3+O6 octa­hedra sharing corners with diarsenate groups, and M1+ cations hosted in the voids of the framework.

link to html
In the title compound, the hy­droxy group forms an intra­molecular hydrogen bond to the aldehyde O atom, generating an S(6) ring motif. The fused non-aromatic rings of the julolidine moiety adopt envelope conformations. Geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using the B3LYP/6–311 G(d,p) level of theory.

link to html
The N-hy­droxy­quinoline-2-carboxamide mol­ecule has a nearly planar structure [maximum deviation = 0.062 (1) Å] and only the hy­droxy H atom deviates from the mol­ecule plane.

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