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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

February 2020 issue

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Cover illustration: In order to overcome the problem that short peptides are too flexible to be useful as therapeutics, specific modifications such as the introduction of biphenyl have been utilized. The crystal structure of the peptide-2,2'-biphenyl hybrid with the tripeptide Pro-Phe-Ala indicates non-planarity between each phenyl ring and the attached C=O function. The crystal packing is stabilized by O-H...O and C-H...O interactions with a water molecule and N-H...O=C and C-H...O=C interactions between the peptide chains. See: Le, Nguyen, Nguyen, Mac & Bui [Acta Cryst. (2020). E71, 257-260].

research communications


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The mixed alkaline-earth compound Ca0.84Sr0.16MoO4 has a typical CaMoO4 powellite structure. Its cell parameters fit well within the trends observed in similar powellites.

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The syntheses and crystal structures of three compounds, 2,2′-[(2-nitro­phen­yl)methyl­ene]bis­(3-hy­droxy-5,5-di­methyl­cyclo­hex-2-enone) (I), ethyl 4-(4-hy­droxy-3,5-di­meth­oxy­phen­yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate (II), and ethyl 4-(anthracen-9-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate (III), are reported.

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In the title compound, C18H15ClN2O·H2O, the dihedral angle between the mean plane of the di­hydro­naphthalene ring system and the phenyl ring is 17.1 (2)°. In the crystal, mol­ecules are linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds.

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Charge-assisted N—H⋯O and O—H⋯O hydrogen bonds along with π–π inter­actions stabilize the crystalline state. Inter­molecular inter­actions are qu­anti­fied by Hirshfeld surface analysis.

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In the crystal structure of the title compound, mol­ecules are linked through C—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming chains parallel to the [010] direction. The mol­ecular geometry in the ground state was been calculated using DFT. Additionally, frontier mol­ecular orbital and mol­ecular electrostatic potential map analyses were performed.

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The title compound, [Na2(μ-C6F5BH3)2(C4H8O)4], represents a dimeric structure of sodium and organoborohydride, located about a centre of inversion. In the crystal, the mol­ecules are stacked along the b axis via a π–π inter­action between the benzene rings.

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The title complex contains four distorted square-pyramidal mol­ecules in the asymmetric unit, each of which inter­acts with another mol­ecule located in an adjacent unit cell by means of two hydrogen-bonded water mol­ecules of crystallization, thus forming symmetric dimers that govern the supra­molecular features of the infinite lattice.

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In the title tri-substituted thio­urea mol­ecule, a substantial twist is evident as seen in the dihedral angle of 65.92 (12)° between the planes through the CN2S residue and the 4-nitroaryl ring; an intra­molecular N—H⋯O hydrogen bond leading to an S(7) loop is noted. In the mol­ecular packing, O—H⋯O and O—H⋯S hydrogen bonds lead to supra­molecular layers propagating in the ab plane.

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The crystal structure of this novel adamantan-based compound is built up by organic chains formed and stabilized via C—H⋯π, N—H⋯S and C—H⋯S inter­actions.

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Distinct tin coordination geometries are found in the title compounds, i.e. (C6H5)3Sn[S2CN(CH2C(H)=CH2)2] has a geometry inter­mediate between square-pyramidal and trigonal–bipyramidal, while the geometry for (C6H5)2Sn[S2CN(CH2C(H)=CH2)2]2 is based on an octa­hedron with cis-phenyl groups.

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An intricate network of medium-strong O—D⋯O hydrogen bonds consolidates the crystal structure of water-rich K3PO4·7D2O.

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The square-planar and trigonal–bipyramidal coordination environment around the Pt and As atom, respectively, each are distorted, with a τ5 value of 0.794 and 0.711 for arsenic in (1) and (2), respectively.

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The transition-metal orthophosphate, AgSr4Cu4.5(PO4)6, crystallizes in an original structure characterized by two trimers [Cu3O12] linked by PO4 tetra­hedra to form layers. The strontium and silver cations located between the layers ensure the cohesion of the crystal structure.

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Upon recrystallization from ethyl­ene glycol in daylight, (E)-5-phenyl-1-(pyridin-2-yl)pent-2-en-4-yn-1-one underwent spontaneous [2 + 2] cyclo­addition reaction while (E)-5-(4-methyl­phen­yl)-1-(pyridin-2-yl)pent-2-en-4-yn-1-one remained photoinert.

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The title compound represents one of the hydrous alkaline earth thio­sulfates with the lowest amount of crystal water known so far. The structure consists of layers, which are connected by weak hydrogen bonds.

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The quinoline moiety of the title quinoline carboxamide derivative is not planar as a result of a slight puckering of the pyridine ring. The secondary amine has a slightly pyramidal geometry.

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The title hydrazine carbodi­thio­ate features an almost planar C2N2S2 chromophore, which is close to co-planar with the terminal meth­oxy­benzene group; the n-butyl group has an extended, all-trans conformation. In the crystal, centrosymmetric, eight-membered {⋯HNCS}2 synthons are formed by thio­amide-N—H⋯S(thio­amide) hydrogen bonds.

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The crystal structures of the title compounds, two solvates (CHCl3 and THF) of a symmetric and highly substituted porphyrin, OBrTPFPP, are described. These structures each feature a non-planar porphyrin ring, exhibiting a similar conformation of the strained ring independent of solvent identity. These distorted porphyrins are able to form hydrogen bonds and sub-van der Waals halogen inter­actions with enclathrated solvent; supra­molecular inter­actions of proximal macrocycles are additionally affected by solvent choice.

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The cation [Se(CH2C(O)CH3)3]+ represents the first example for a cationic selenium compound with three ketone functional groups located in the β-position with respect to the selenium atom. The cation possesses almost trigonal–pyramidal C3 symmetry and forms hydrogen bonds to the ammonio group of the anion

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The copper(II) ion has a distorted square-pyramidal coordination environment, achieved by four carboxyl­ate O atoms in the basal plane and the water mol­ecule in the apical position. The pair of symmetry-related copper(II) ions are connected into a centrosymmetric paddle-wheel dinuclear cluster via four O,O′-bridging 2-bromo­nicotinate ligands. In the extended structure, the cluster mol­ecules are assembled into an infinite two-dimensional hydrogen-bonded network lying parallel to the (001) plane via strong O—H⋯O and O—H⋯N hydrogen bonds, leading to the formation of various hydrogen-bond ring motifs: dimeric R_{2}^{2}(8) and R_{2}^{2}(16) loops and a tetra­meric R_{4}^{4}(16) loop.

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A novel tris­ubstituted arene compound bearing a penta­fluoro­sulfanyl group (SF5) has been synthesized through a regioselective ortho li­thia­tion, improved by the addition of a bidentate amine, followed by trapping with electrophilic I2. Incorporating the iodo group in 2-iodo-4-(penta­fluoro-λ6-sulfan­yl)benzo­nitrile strengthens the inter­molecular inter­action network with the cyano and penta­fluoro substituents.

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The synthesis and crystal structure of the title aryl sulfonamide are described. In the crystal, N—H⋯O and C—H⋯π inter­actions link the mol­ecules, leading to the formation of a three-dimensional network structure.

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The title mol­ecule is planar with an r.m.s. deviation for all non-hydrogen atoms of 0.018 Å. An intra­molecular O1—H1⋯O5 hydrogen bond involving the adjacent hydroxyl and nitro groups closes an S(6) ring motif.

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In the title 1:2 co-crystal, 4LH2:2CBA, two independent three-mol­ecule aggregates, i.e. 4LH2(CBA)2, are formed, each located about a centre of inversion and sustained by carb­oxy­lic acid-O—H⋯N(pyrid­yl) hydrogen bonding. The three-mol­ecule aggregates are connected into a supra­molecular tape by amide-N—H⋯O(amide) hydrogen bonding.

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Analysis of the coordination of the Sn to the indenyl ring shows that the Sn inter­acts in an η2 fashion. A database survey showed that whilst this coordination mode is unusual for Ge and Pb compounds, Sn displays a wider range of coordination modes to cyclo­penta­dienyl ligands and their derivatives.

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The synthesis of the peptide biphenyl hybrid compound dimethyl 2,2′-[((2S,2′S)-2,2′-{[(2S,2′S)-1,1′-([1,1′-biphen­yl]-2,2′-dicarbon­yl)bis­(pyrrolidine-1,2-diyl-2-carbon­yl)]bis­(aza­nedi­yl)}bis­(3-phenyl­propano­yl))bis­(aza­nedi­yl)](2S,2′S)-dipropionate) is described. The crystal structure of this compound has a highly ordered supra­molecular structure with extensive inter­molecular hydrogen bonding.

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A new pseudopolymorph of dodeca­chloro­penta­silane, namely a benzene monosolvate, Si5Cl12.C6H6, is described. There are two half mol­ecules of each kind in the asymmetric unit. Both Si5Cl12 mol­ecules are completed by crystallographic twofold symmetry. One of the benzene mol­ecules is located on a twofold rotation axis with two C—H groups located on this rotation axis. The second benzene mol­ecule has all atoms on a general position: it is disordered over two equally occupied orientations. No directions inter­actions beyond normal van der Waals' contacts occur in the crystal.

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The structure of the title compound is held together by Ba—O—Ba bonds as well as by O—H⋯O hydrogen bonds of moderate strength. There is an occupationally as well as a positionally disordered mol­ecule of propionic acid in the structure. Its occupation deviates from a potentially full occupation while the disordered mol­ecules occupy two positions related by a twofold rotation axis.

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The reaction of 1,3-dipyridyl-1,2-propane-1,3-dione (dppo) with nickel(II) bromide in HBr-acidified methanol produces a bromide salt containing the [(C13H11N2O2)(H2O)4Ni]+3 cation. The ligand is in its enol form— the O atoms bond to the nickel whereas the pyridyl N atoms are protonated as pyridinium rings. The nickel completes its octa­hedral coordinatin sphere by binding four waters. Three bromides balance the charge of the cation and there are two waters of hydration. The mean plane of the flat ligand makes an angle of 19.480 (17)° with respect to the plane defined by the nickel and its four equatorial O atoms. There is exstensive hydrogen bonding involving the anions, waters, and pyridinium N atoms.

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The structure of a zinc porphyrin bearing a diazo ester group at the periphery of the porphyrin ring leads to a coordination polymer featuring ZnN4O square pyramids.

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In the crystal structure of the title compound, the FeII cations are octa­hedrally coordinated into discrete complexes that are linked into layers via inter­molecular O—H⋯O hydrogen bonding.

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The title compound contains 1,4-benzo­thia­zine and 2,4-di­chloro­phenyl­methyl­idene units in which the di­hydro­thia­zine ring adopts a screw-boat conformation. In the crystal, inter­molecular C—HBnz⋯OThz (Bnz = benzene and Thz = thia­zine) hydrogen bonds form chains of mol­ecules extending along the a-axis direction which are connected to their inversion-related counterparts by C—HBnz⋯ClDchlphy (Dchlphy = 2,4-di­chloro­phen­yl) hydrogen bonds and C—HDchlphy⋯π (ring) inter­actions. These double chains are further linked by C—HDchlphy⋯OThz hydrogen bonds to form stepped layers approximately parallel to (012).

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Each metal cation in the mol­ecular structures of [Mn(NCS)2(PM-TMA)2] (I) and [Ni(NCS)2(PM-TMA)2] (II) (PM-TMA is 2,4,6-trimethyl-N-[(pyridin-2-yl)methyl­idene]aniline) is situated on an inversion centre and is in a distorted octa­hedral coordination by six N atoms.

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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