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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

November 2018 issue

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Cover illustration: A new solvatomorph has been obtained for the well-known non-steroidal anti-inflammatory drug sodium naproxen crystallizing with 1.5 methanol molecules. The crystal packing contains two types of coordination polyhedra around sodium with coordination numbers of six and seven. Methanol molecules participate in these distorted polyhedra and in O-H...O hydrogen-bonding interactions with carboxylate O atoms. See: Krieger, Weil & Jones [Acta Cryst. (2018). E74, 1624-1627].

research communications


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Heterometallic Co/Cd solvatomorphs, which differ by half of the solvent water mol­ecule, show a remarkable variation in the cadmium coordination sphere.

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In the crystal, the NiII complex cation and fumarate anion are located on individual inverse centers and linked via O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds.

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The title mol­ecule is comprised of two non-coplanar benzene rings connected by an imino group in a trans-configuration. In the crystal, the mol­ecules are linked via O—H⋯N and C—H⋯O hydrogen bonds, forming chains along [101].

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The title mol­ecule is composed of fused ten-, five- (lactone), and three-membered (epoxide) rings. The lactone ring shows a flattened envelope-type conformation and bears a 2-amino­benzyl­idene substituent that is disordered over two conformations. The ten-membered ring has an approximate chair–chair conformation. There are no conventional hydrogen bonds, but there are a number of weaker C—H⋯O-type inter­actions.

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A new crystalline phase of the radical ion salt octa­methyl­ene­tetra­thia­fulvalenium triiodide is reported. The synthesis in THF, the crystal structure and the Hirshfeld surface analysis are described and the new modification, designated as δ-(OMTTF^\bullet+)(I3), is compared with the three previously known forms.

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The crystal structures of four (E) -meth­oxy­benzaldehyde oxime derivatives, namely (2-meth­oxy­benzaldehyde oxime, 1, 2,3-di­meth­oxy­benzaldehyde oxime, 2, 4-di­meth­oxy­benzaldehyde oxime, 3, and 2,5-di­meth­oxy­benzaldehyde oxime, 4, are discussed. The arrangements of the 2-meth­oxy group and the H atom of the oxime unit are s-cis in compounds 13, but in both independent mol­ecules of compound 4, the arrangements are s-trans. The primary inter­molecular O—H(oxime)⋯O(hy­droxy) hydrogen bonds generate C(3) chains in 1 and 2. In contrast, in compound 3, the O—H(oxime)⋯O(hy­droxy) hydrogen bonds generate symmetric R_{2}^{2}(6) dimers. A more complex dimer is generated in 4 from the O—H(oxime)⋯O(hy­droxy) and C—H(2-meth­oxy)⋯O(hy­droxy) hydrogen bonds.

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A new modification of Cd3TeO6, denoted as the β-form, has been structurally determined, adopting the rhombohedral Mg3TeO6 structure type.

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The crystal structure of [Cd(C13H18NO3)2(C12H8N2)] is non-centrosymmetric. Two complex mol­ecules with similar bond lengths and angles are present in the asymmetric unit, each exhibiting a distorted octa­hedral N4O2 coordination environment around the CdII ion.

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The asymmetric unit contains two independent mol­ecules and two water mol­ecules. The central parts of both the mol­ecules are twisted as both mol­ecules are bent at both the S and N atoms. The crystal structure features N—H⋯N, N—H⋯O, C—H⋯O and O—H⋯O inter­molecular inter­actions. Two-dimensional fingerprint plots show that the largest contributions to the crystal stability come from O⋯H/H⋯O and H⋯H inter­actions.

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The title compound, C17H17NO2, was synthesized and its photoreactive properties in the crystalline state were investigated. A solid-state photoreaction did not occur because the reaction sites were too far apart in the mol­ecule.

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In this condensed 1,4-di­hydro­pyridine derivative, which exhibits metabolism-regulating activity, the 1,4-di­hydro­pyridine ring adopts a flattened boat conformation while the cyclo­hexenone ring is in an envelope conformation. Mol­ecules in the crystal are assembled into chains along the a-axis direction via N—H⋯O hydrogen bonds.

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In the title compound, the dihedral angles between the 1-methyl indole units (A and B) and the benzoic acid moiety (C) are A/B = 64.87 (7), A/C = 80.92 (8) and B/C = 75.05 (8)°. An intra­molecular C—H⋯O inter­action arising from the methyne group helps to establish the conformation. In the crystal, R_{2}^{2}(8) carb­oxy­lic acid inversion dimers linked by pairs of O—H⋯O hydrogen bonds are observed.

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Two independent samples of the title compound were studied using Cu Kα and Mo Kα radiation as part of a continuous crystallization study. In the crystal, chains along the a axis are formed via N—H⋯O hydrogen bonds between acetamide groups, as well as C—H⋯O inter­actions. These chains arrange themselves into parallel running stacks which display weak C—Cl⋯O=Chalogen bonding as well as weak C—H⋯π inter­actions.

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The title mol­ecule adopts an s-cis configuration with respect to the C=O and C=C bonds. The dihedral angle between the indole ring system and the nitro-substituted benzene ring is 37.64 (16)°. In the crystal, mol­ecules are linked by O—-H⋯O and N—H⋯O hydrogen bonds, forming chains along [010]. In addition, weak C—H⋯O, C—H⋯π and π–π inter­actions further link the structure into a three-dimensional network.

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The title compound, C13H16N2O4, consists of a six-membered unsaturated ring bound to a five-membered pyrrolidine-2,5-dione ring and N-bound to a six-membered piperidine-2,6-dione ring and thus has the same basic skeleton as thalidomide, except for the six-membered unsaturated ring substituted for the aromatic ring.

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In the mol­ecular structure of the title compound, two di­hydro­furan and two tetra­hydro­furan rings as well as one piperidine ring are fused together. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯F hydrogen bonds, forming a three-dimensional network.

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In the title compound, two helicenes form a porous structure with mol­ecules of hexane inserted into the holes.

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The synthesis and crystal structure of 5,10,15,20-tetra­kis α,α,α,α 2-iso­thio­cyanato­phenyl zinc(II) porphyrin are reported. The crystal structure consists of discrete porphyrin complexes that are located on a twofold rotation axis with the ZnII cation in a square-pyramidal coordination environment defined by the porphyrin N atoms at the basal sites and a diethyl ether mol­ecule at the apical site.

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The crystal structures of (E)-N′-(benzyl­idene)-4-chloro­benzene­sulfono­hydrazide (I) and its ortho- and para-methyl-substituted benzyl­idene derivatives, (E)-N′-(2-methyl­benzyl­idene)-4-chloro-benzene­sulfono­hydrazide (II) and (E)-N′-(4-methyl­benzyl­idene)-4-chloro­benzene­sulfono­hydrazide (III), have been studied to investigate the effect of substitution on the structural and supra­molecular features of these compounds.

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The monohydrated chloride, bromide and iodide salt forms of the amino acid L-asparagine form an isostructural series.

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A new solvatomorph of sodium naproxen with methanol as solvent is reported. The asymmetric unit comprises two formula units of sodium naproxen and three methanol mol­ecules.


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The single epimer of Dianin's compound analogue, (R)-4-(4-hy­droxy­phen­yl)-2,2,4-tri­methyl­thia­chroman-1-oxide, was prepared by multiple recrystallization and studied by X-ray diffraction.

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Study of the crystal structures of the title compounds reveals that the solid-state photochemical nitro–nitrito linkage isomerization is restricted by inter­molecular C—H⋯O,O contacts in the 3-hy­droxy­pyridine phase.

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The reaction of [IrIII{C(dppm)23P,C,P′}ClH(NH3C2)]Cl with ethyl diazo­acetate, a well known C=C coupling reagent, leads to the formation of a C=C unit, accompanied by N2 abstraction, and reorganization of a dppm subunit and, considered as a whole, to the transformation of the PCP pincer carbodi­phospho­rane system to a phospho­rus ylide ligand. After removal of the halogenides, the iridium center is stabilized by the carbonyl O atom through the formation of a five-membered chelate ring. A PCO pincer ligand system is thereby generated, which coordinates the iridium(III) atom threefold in a facial manner. The addition of carbon monoxide causes a replacement of the carbonyl O atom of the acetate subunit by a carbonyl ligand.

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The di­hydro­qinoxalinone portion of the mol­ecule is planar to within 0.0512 (12) Å. In the crystal, a combination of C—H⋯O and C—H⋯N hydrogen bonds together with slipped π-stacking and C—H⋯π(ring) inter­actions lead to the formation of chains extending along the c-axis direction. The chains are linked into layers parallel to the bc plane by sets of four C—H⋯O hydrogen bonds and the layers are tied together by complementary π-stacking inter­actions.

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The title compound was prepared by a template method starting from manganese(II) nitrate with a Schiff base ligand. The product of condensation was between methyl carbazate and glyoxylic acid, and formed in situ in aqueous solution containing ammonium thio­cyanate. The manganese compound crystallized in the monoclinic space group P21/n and exists as a centrosymmetric dimer.

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Transition-metal amidine complexes of the type MCl2[c-C3H5—C≡C—C(NR′)(NHR′)]2 (M = Mn, Fe, Co) are readily available by a two-step synthesis starting from cyclo­proplacetyl­ene.

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A new amide moiety bearing an imidazolium salt as precursor to an N-heterocyclic carbene was synthesized. The synthetic procedure, the compound's characterization and its crystal structure, including a comparison of geometrical parameters with related compounds, are reported and discussed.

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The asymmetric unit of the title compound consists of two independent mol­ecules differing slightly in the conformations of the seven-membered rings and the butyl substituents.

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The semicarbazone derivative mol­ecule is almost planar. In the crystal, the mol­ecules are linked by O—H⋯O, N—H⋯O and O—H⋯N hydrogen bonds.

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Description and comparison of the crystal structure of (Ni(1,2–bis­(di­phenyl­phosphan­yl)ethane)2)(CF3SO3)2 at 100 K with its nitrate and bromide analogues.

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The crystal structure of the title salt, (C6H16N)2[MoO4], results from N—H⋯O hydrogen-bonded rings formed through inter­connections between the (iPr2NH2)+ cations and [MoO4]2− anions.

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In the crystal structure of the title compound, binuclear centrosymmetric mol­ecules are present. The FeIII cation exhibits a trigonal–bipyramidal environment, being coordinated by three Cl ligands in the equatorial plane and two P atoms of symmetry-related PCHP ligands at the axial sites. The complex mol­ecules are linked into layers by inter­molecular C—H⋯Cl hydrogen bonding.

Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.

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