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Free phytosterols (PS) and phytosterol esters (PSE) usually coexist in natural edible oils, which affect the crystallization behaviors of oil significantly. However, the phase behaviors of PS and PSE in oils and their roles on the crystallization behaviors of oil are still unclear. In this study, the isolation and dissolution behaviors of PS and PSE in medium chain triglyceride (MCT) were studied, and then their influences on the crystallization behaviors of MCT were clarified further. The results showed that when the mass ratio of PS:PSE was greater than 3:7 at the total amount of PS and PSE fixing 5 wt%, PS and PSE isolated to form a new crystal structure, which was different from PS spherical or PSE plate‐like crystal structure, in MCT. The new PS/PSE crystal structure had a larger surface area, and its melting point was between PS and PSE. It also showed the synergistic ability to promote the crystallization nucleation of MCT. When the total content of PS and PSE was 1 wt%, and the mass ratio of PS:PSE was 5:5, the crystallization peak temperature of PS/PSE/MCT was 12°C higher than that of virgin MCT, 2.5°C higher than that of PSE/MCT, and 10.3°C higher than that of PS/MCT. [ABSTRACT FROM AUTHOR]

Mononuclear Ru-based compounds cis-RuII(dppm)2Cl2 (1) and trans-RuII(dppe)2Cl2 (4) were synthesized by treatment of RuIICl2(DMSO)4 with dppm or dppe, respectively (dppm = bis(diphenylphosphino) methane, dppe = 1,2-bis(diphenylphosphino) ethane, DMSO = dimethyl sulfoxide). Mononuclear Ru-based compounds trans-RuII(dppm)2Cl2 (2) and cis-RuII(dppe)2Cl2 (3) were obtained by reaction of RuIICl2(PPh3)3 with dppm or dppe, separately. These two pair of cis–trans isomers, cis/trans-RuII(dppm)2Cl2 and cis/trans-RuII(dppe)2Cl2, were characterized by electronic absorption spectra, infrared, elemental analysis, 1H NMR, 13C NMR, 31P NMR, and single-crystal X-ray diffraction analysis. Both the crystal structure data and electronic absorption spectra indicate that the cis-isomer is a more thermodynamically stable structure and has lower energy than the trans-isomer. The luminescence spectroscopic study and relative cell viability of 1–4 on HeLa cancer cells has been investigated. [ABSTRACT FROM AUTHOR]

Crystal structure predictions based on first-principles calculations have gained great success in materials science and solid state physics. However, the remaining challenges still limit their applications in systems with a large number of atoms, especially the complexity of conformational space and the cost of local optimizations for big systems. Here, we introduce a crystal structure prediction method, MAGUS, based on the evolutionary algorithm, which addresses the above challenges with machine learning and graph theory. Techniques used in the program are summarized in detail and benchmark tests are provided. With intensive tests, we demonstrate that on-the-fly machine-learning potentials can be used to significantly reduce the number of expensive first-principles calculations, and the crystal decomposition based on graph theory can efficiently decrease the required configurations in order to find the target structures. We also summarized the representative applications of this method on several research topics, including unexpected compounds in the interior of planets and their exotic states at high pressure and high temperature (superionic, plastic, partially diffusive state, etc.); new functional materials (superhard, high-energy-density, superconducting, photoelectric materials), etc. These successful applications demonstrated that MAGUS code can help to accelerate the discovery of interesting materials and phenomena, as well as the significant value of crystal structure predictions in general. [ABSTRACT FROM AUTHOR]

Type I restriction-modification systems help establish the prokaryotic DNA methylation landscape and provide protection against invasive DNA. In addition to classical m6A modifications, non-canonical type I enzymes catalyze both m6A and m4C using alternative DNA-modification subunits M1 and M2. Here, we report the crystal structures of the non-canonical PacII_M1M2S methyltransferase bound to target DNA and reaction product S-adenosylhomocysteine in a closed clamp-like conformation. Target DNA binds tightly within the central tunnel of the M1M2S complex and forms extensive contacts with all three protein subunits. Unexpectedly, while the target cytosine properly inserts into M2's pocket, the target adenine (either unmethylated or methylated) is anchored outside M1's pocket. A unique asymmetric catalysis is established where PacII_M1M2S has precisely coordinated the relative conformations of different subunits and evolved specific amino acids within M2/M1. This work provides insights into mechanisms of m6A/m4C catalysis and guidance for designing tools based on type I restriction-modification enzymes. Type I R-M systems help establish the prokaryotic DNA methylation landscape and provide protection against invasive DNA. Here, the authors report on detailed structural and molecular mechanisms of a non-canonical type I R-M methyltransferase. [ABSTRACT FROM AUTHOR]

(5Z, 7Z)-6, 8-dimethyl-9 H-tetrazolo [1,5-b] [1,2,4] triazepine (DMTT) is a fused ring nitrogen-rich compound, whose nitrogen content is 51.2%. In this study, the synthesis was carried out and the single crystal was cultivated for the first time. Gas generator based on DMTT with common oxidant was designed into formulation DMTT-KNO3. The combustion temperature, gas production rate, and mechanical safety of the gas generator were measured. In conclusion, DMTT/KNO3 formula has good combustion performance with low combustion temperature, fast gas production rate, and high safety in the process of movement and impact. The Inflation experiment of lifejacket airbag confirms that it is a kind of gas generator with potential development. [ABSTRACT FROM AUTHOR]

Compound 1, cis-OsII(phen)2Cl2, was obtained by reaction of (NH4)2OsCl6 with phen in ethylene glycol (phen = 1,10-phenanthroline). Cyclic voltammetry was employed to investigate the redox characteristics of 1. Based on the oxidation potential of 1, Cp2FeIII(PF6) was chosen as oxidant for the preparation of 2, [cis-Os(phen)2Cl2](PF6). Both 1 and 2 were characterized by IR, electronic absorption spectra and elemental analysis, respectively. In addition, 2 was characterized by single-crystal X-ray diffraction analysis. There exists 1MLCT and 3MLCT transition in both the electronic absorption and emission bands of 1 and 2. [ABSTRACT FROM AUTHOR]

Triethylamine monitoring plays a vital role in industrial safety and marine environmental protection. Co 3 O 4 has been proved to be a promising sensitive material for triethylamine detection. Promoting gas reactions on the surface of sensitive materials is the key to realizing high-performance gas sensors. In this work, MgO microrods were used as sacrificial templates to prepare nanosheet-assembled hollow microtubular Co-Fe bimetallic oxides. The large specific surface area, small crystallite size, and stretched lattice of Co-Fe bimetallic oxides boosted surface gas reactions and improved the response to triethylamine vapor. The modulation in the energy band structure caused by doping-occupied sites of iron on the gas-sensing properties was also considered. The preferential occupation of tetrahedral sites by multivalent iron reduced the work function and band gap of the material, thus enhancing the formation of ion-adsorbed oxygen. In these cases, the sample with about 20 % iron content (CF2) showed the optimum triethylamine sensing performance at 195 °C, with a detection limit as low as 1 ppm, a gas response of 10.9 for 100 ppm triethylamine, and a 58 % shorter recovery time. In addition, it also exhibited excellent selectivity and repeatability. The gas adsorption model was additionally used to analyze the response and recovery process from an energy perspective. This work contributes insights into the sensitivity enhancement and response-recovery process modulation of spinel oxide gas sensors, mainly in terms of crystal structure and doping sites. [Display omitted] • The proportionally adjustable Co-Fe bimetallic oxide nanosheet assemblies were made. • Iron in the bimetallic oxides could induce lattice distortion. • The doping-occupied sites of iron ion could modulate the work function and band gap. • Gas adsorption model analyzed the gas-sensing process from an energy perspective. • Co-Fe bimetallic oxide had an improved detection limit and a faster recovery to TEA. [ABSTRACT FROM AUTHOR]

Summary: In the last two decades, the production of complex polyketides such as erythromycin and its precursor 6‐deoxyerythronolide B (6‐dEB) was demonstrated feasible in Escherichia coli. Although the heterologous production of polyketide skeleton 6‐dEB has reached 210 mg l−1 in E. coli, the yield of its post‐modification products erythromycins remains to be improved. Cytochrome P450EryF catalyses the C6 hydroxylation of 6‐dEB to form erythronolide B (EB), which is the initial rate‐limiting modification in a multi‐step pathway to convert 6‐dEB into erythromycin. Here, we engineered hydroxylase EryF to improve the production of heterologous polyketide EB in E. coli. By comparative analysis of various versions of P450EryFs, we confirmed the optimal SaEryF for the biosynthesis of EB. Further mutation of SaEryF based on the crystal structure of SaEryF and homology modelling of AcEryF and AeEryF afforded the enhancement of EB production. The designed mutant of SaEryF, I379V, achieved the yield of 131 mg l−1 EB, which was fourfold to that produced by wild‐type SaEryF. Moreover, the combined mutagenesis of multiple residues led to further boost the EB concentration by another 41%, which laid the foundation for efficient heterologous biosynthesis of erythromycin or other complex polyketides. [ABSTRACT FROM AUTHOR]

C27H54N6O28V10, triclinic, P1 (no. 2), a = 11.3803(3) Å, b = 14.0832(4) Å, c = 16.2352(7) Å, α = 91.784(3) Å, β = 104.264(3) Å, γ = 107.112(2) Å, V = 2395.04(14) Å3, Z = 2, Rgt (F) = 0.0291, wRref (F2) = 0.0810, T = 293(2) K. [ABSTRACT FROM AUTHOR]

• Four Os-based compounds were synthesized and characterized. • The relative cell viability of compounds 1–4 has been investigated. • Compound 1 and 3 have better activity than that of cisplatin in higher concentration. Compound 1, trans -[OsII(dppe) 2 Cl 2 ], was obtained by refluxing OsII(PPh 3) 3 Cl 2 with dppe (dppe = bis (diphenylphosphino) ethane). Based on the oxidation potential of 1 , Cp 2 FeIII(PF 6) was chosen as oxidant for the preparation of its one-electron product, trans -[OsIII(dppe)Cl 2 ](PF 6) (2 , Cp = cyclopentadienyl anion). Compounds trans -[OsIII(dppe) 2 Cl 2 ](FeIIIX 4) (X = Cl, 3 ; X = Br, 4) were achieved in a straightforward way by reaction of compound 1 with FeX 3 (X = Cl, Br), respectively. Compounds 1 – 4 were characterized by IR, electronic absorption spectra and elemental analysis, respectively. Single-crystal X-ray diffraction studies indicate that the osmium atoms in compounds 1 – 4 all define a slightly distorted octahedron with a [OsP 4 Cl 2 ] coordination core, and the iron atoms in anion FeX 4 − of compounds 3 and 4 displays the expected tetrahedron with a [Fe 1 X 4 ] coordination core. The electronic absorption spectra exhibit metal-to-ligand charge-transfer (MLCT) transitions in compound 1 , and both MLCT and ligand-to-metal charge-transfer (LMCT) transitions in compounds 2 – 4. Also the magnetic properties of compounds 3 and 4 have been investigated. The relative cell viability of compounds 1 – 4 on HeLa cancer cells is in the order of 3 > 1 > 4 > 2 by CCK-8 method. Compound 1 and 3 have better activity than that of cisplatin in higher concentration. Compounds trans -[OsII(dppe) 2 Cl 2 ] (1), trans -[O s III(dppe)Cl 2 ](PF 6) (2) and trans -[OsIII(dppe) 2 Cl 2 ](FeIIIX 4) (X = Cl, 3 ; X = Br, 4) were synthesized and characterized by IR, electronic absorption spectra and elemental analysis and Single-crystal X-ray diffraction studies. The relative cell viability of compounds 1 – 4 has been investigated. [Display omitted] [ABSTRACT FROM AUTHOR]

The crystal structure of 2-(3-ethoxy-4-(methoxycarbonyl)phenyl) acetic acid (RGA), an important intermediate in the preparation of Repaglinide, has been carried out. Hydrogen bonds between the carboxylate groups link the molecules into dimers while weak C–H···π interactions link these dimers into a one-dimensional chain lying along the crystallographic b axis. 4-(Carboxymethyl)-2-ethoxybenzoic acid (RGAA), an impurity observed in the preparation of Repaglinide, has been simply synthesized by the hydrolysis of RGA under basic conditions. Hydrogen bonds between the carboxylate groups link the molecules into dimers while weak C–H···O interactions connect these dimers into a one-dimensional chain lying along the crystallographic c axis. The compound RGAA has also been characterized by FT-IR and UV–Vis spectra, and by 1H NMR analysis. RGA: monoclinic, P21/n, a = 12.848(3) Å, b = 4.5539(10) Å, c = 22.328(5) Å, α = 90°, β = 101.703(5)°, γ = 90°, V = 1279.2(5) Å3. RGAA: monoclinic, P21/n, a = 14.0877(11) Å, b = 5.1814(3) Å, c = 14.5857(11) Å, α = 90°, β = 91.578(3)°, γ = 90°, V = 1064.26(13) Å3. The thermal behaviors and fluorescence properties of RGAA were also investigated. The crystal structures of one key intermediate of Repaglinide and its derivative have been characterized, where their luminescence properties and thermal behavior have been investigated. [ABSTRACT FROM AUTHOR]

Solvothermal reactions of Zn(NO3)2·6H2O or Cd(NO3)2·4H2O with 1,3-bis(4-imidazolylphenoxy)propane (popmz) and benzophenone-4,4-dicarboxylic acid (H2bpda) afforded two coordination polymers [Zn(bpda)(popmz)]n (1) and {[Cd(bpda)(popmz)]·0.5H2O}n (2), respectively. Both compounds were characterized by elemental analysis, IR and single crystal X-ray diffraction. Compound 1 has a 3D supramolecular structure consisting of two-fold parallel interwoven layers featuring hydrogen-bonding and π···π interactions. Compound 2 possess an extended 3D supramolecular architecture based on 2D layers through hydrogen-bonding interactions and the π···π stacking interactions. A comparative study on their photocatalytic activity toward the degradation of methyl orange in polluted water was explored. Reactions of Zn(NO3)2 or Cd(NO3)2 with 1,3-bis(4-imidazolylphenoxy)propane (popmz) and benzophenone-4,4-dicarboxylic acid (H2bpda) afforded two novel coordination polymers with different topologies. The Cd(II) coordination polymer exhibited good catalytic activity of methyl orange (MO) photodegradation. [ABSTRACT FROM AUTHOR]

The physical mechanism driving the γ–α phase transition of face-centre-cubic (fcc) cerium (Ce) remains controversial until now. In this work, high-quality single crystalline fcc–Ce thin films were grown on Graphene/6H-SiC(0001) substrate, and explored by XRD and ARPES measurement. XRD spectra showed a clear γ–α phase transition at Tγ−α ≈ 50 K, which is retarded by strain effect from substrate comparing with Tγ−α (about 140 K) of the bulk Ce metal. However, APRES spectra did not show any signature of α-phase emerging in the surface-layer from 300 to 17 K, which implied that α-phase might form at the bulk-layer of our Ce thin films. Besides, an evident Kondo dip near Fermi energy was observed in the APRES spectrum at 80 K, indicting the formation of Kondo singlet states in γ–Ce. Furthermore, the DFT + DMFT calculations were performed to simulate the electronic structures and the theoretical spectral functions agreed well with the experimental ARPES spectra. In γ–Ce, the behavior of the self-energy's imaginary part at low frequency not only confirmed that the Kondo singlet states emerged at TKS ≥ 80 K, but also implied that they became coherent states at a lower characteristic temperature (Tcoh ~40 K) due to the indirect RKKY interaction among f–f electrons. Besides, Tcoh from the theoretical simulation was close to Tγ−α from the XRD spectra. These issues suggested that the Kondo scenario might play an important role in the γ–α phase transition of cerium thin films. [ABSTRACT FROM AUTHOR]

Polyoxometalates (POMs) were widely applied in the field of proton conduction due to their rapid charge transfer capability and large proton capacity. The Strandberg‐type POM has small size and large charge density, can form functional organometallic compounds with metal ions. In this study, by using [P2Mo5O23]6− coordinate with the cobalt ion with cytosine as the structure‐directing agent, a compound of Co1.5(C4H6N3O)3[P2Mo5O23]⋅8.5H2O was synthesized, which showed one‐dimensional chain structure and exhibits proton conductivity of 3.62 × 10−4 S cm−1 at 98 °C and 97% RH. The amino group and nitrogen atoms in the cytosine can form hydrogen bond with the coordination water molecules. Meanwhile, the hydrogen bond network can also be formed between the water molecules, which is one of the main factors for proton conduction performance. The compound Co1.5(C4H6N3O)3[P2Mo5O23]⋅8.5H2O exhibited the corresponding activation energies and conduction mechanisms at different temperature intervals, by analyzing the temperature‐dependent PXRD spectrum under high‐humidity conditions, which showed the hydrogen bond network of the crystal during the temperature changes affects its proton conduction performance. [ABSTRACT FROM AUTHOR]

In this study, a new Cu(I)‐based coordination polymer (CP) whose chemical formula is [Cu4(CN)4(H2L)](H2O)2(CH3CN)4 (1) has been successfully prepared by reaction of the bipyrazolyl ligand 1H,1′H‐4,4′‐bipyrazole (H2L) and the Cu(NO3)2⋅3H2O. Furthermore, the nanoparticle of complex 1 was prepared by a mechanical grinding technique, which has good water dispersibility. In the in vivo pharmacodynamics and mechanism research, the ELISA was performed to detect the content of IgG in the plasma and the lgA in the alveolar lavage fluid of streptococcus pneumoniae infected mice. After infection and nano 1 treatment, the streptococcus pneumoniae colony numbers were counted by Colony‐Forming Units (CFU) assay for the anti‐bacterial activity evaluation. The drug‐like features of synthesized Cu(I) complex that observed in experiments have been checked into details at the molecular level by performing the molecular docking. [ABSTRACT FROM AUTHOR]

Properdin (FP) is a positive regulator of the immune system stimulating the activity of the proteolytically active C3 convertase C3bBb in the alternative pathway of the complement system. Here we present two crystal structures of FP and two structures of convertase bound FP. A structural core formed by three thrombospondin repeats (TSRs) and a TB domain harbors the convertase binding site in FP that mainly interacts with C3b. Stabilization of the interaction between the C3b C-terminus and the MIDAS bound Mg2+ in the Bb protease by FP TSR5 is proposed to underlie FP convertase stabilization. Intermolecular contacts between FP and the convertase subunits suggested by the structure were confirmed by binding experiments. FP is shown to inhibit C3b degradation by FI due to a direct competition for a common binding site on C3b. FP oligomers are held together by two sets of intermolecular contacts, where the first is formed by the TB domain from one FP molecule and TSR4 from another. The second and largest interface is formed by TSR1 and TSR6 from the same two FP molecules. Flexibility at four hinges between thrombospondin repeats is suggested to enable the oligomeric, polydisperse, and extended architecture of FP. Our structures rationalize the effects of mutations associated with FP deficiencies and provide a structural basis for the analysis of FP function in convertases and its possible role in pattern recognition. [ABSTRACT FROM AUTHOR]

C12H20Cl2N4Zn, monoclinic, P21/n (no. 14), a = 9.9915(9) Å, b = 13.0923(12) Å, c = 13.1894(13) Å, β = 98.794(2)°, V = 1705.0(3) Å3, Z = 4, Rgt(F) = 0.0453, wRref(F2) = 0.1248, T = 298(2) K. [ABSTRACT FROM AUTHOR]

By reaction of 1,2,4-triazole (Htrz) and 1,3,5-benzenetricarboxylic acid (H3btc) ligands with copper salts under hydrothermal or solvothermal conditions, two new mixed-ligand Cu(II)-coordination polymers [Cu5(btc)2(ipa)2(trz)24(H2O4] (H2O)2) (1, H2ipa = isophthalic acid) and {[Cu5(μ3–OH)2(trz)2(btc)2(DMF)2]} (2, DMF = N,N-dimethylformamide) with interesting structural diversity have been successfully prepared. The structures of compounds 1 and 2 have been fully analyzed via the powder X-ray diffraction (PXRD) measurements, elemental analyses and X-ray single crystal diffraction technology. With the aid of a reflux treatment, both polymers 1 and 2 could be prepared in nanoscale region. Moreover, we studied the anticancer activity of the two nanostructures on three human spinal tumor cells (OPM-2, MM1S and RPMI-8226) via the standard MTT [3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide] assay. [ABSTRACT FROM AUTHOR]

The family of PhlG proteins catalyses the hydrolysis of carbon‐carbon bonds and is widely distributed across diverse bacterial species. Two members of the PhlG family have been separately identified as 2,4‐diacetylphloroglucinol (2,4‐DAPG) hydrolase and phloretin hydrolase; however, the extent of functional divergence and catalytic substrates for most members of this family is still unknown. Here, using sequence similarity network and gene co‐occurrence analysis, we categorized PhlG proteins into several subgroups and inferred that PhlG proteins from Mycobacterium abscessus (MaPhlG) are likely to be functionally equivalent to phloretin hydrolase. Indeed, we confirmed the hydrolytic activity of MaPhlG towards phloretin and its analog monoacetylphloroglucinol (MAPG), and the crystal structure of MaPhlG in complex with MAPG revealed the key residues involved in catalysis and substrate binding. Through mutagenesis and enzymatic assays, we demonstrated that H160, I162, A213 and Q266, which are substituted in 2,4‐DAPG hydrolase, are essential for the activity towards phloretin. Based on the conservation of these residues, potential phloretin hydrolases were identified from Frankia, Colletotrichum tofieldiae and Magnaporthe grisea, which are rhizosphere inhabitants. These enzymes may be important for rhizosphere adaptation of the producing microbes by providing a carbon source through anaerobic degradation of flavonoids. Taken together, our results provided a framework for understanding the mechanism of functional divergence of PhlG proteins. [ABSTRACT FROM AUTHOR]

We have investigated the chirality transfer from 1-phenylethylamine to a 5-amino-1,3-phthalic acid diamide-linked zinc bisporphyrinate through crystallographic and DFT studies. When the hosts were mixed with optically pure 1-phenylethylamine, CD showed moderate signals in the Soret band region. Single crystals of the corresponding 1:1 and 1:2 host-guest complexes were obtained. We present the first crystallographic structure of a 1:2 host-guest complex consisting of a bisporphyrin host and chiral monoamine guests. The structure reveals that the host-guest interactions are different for two guest molecules. The first guest is involved in a hydrogen bond and π-π interactions, while the second one is only involved in π-π interactions, which has not been observed in previous studies. The corresponding chirality transfer mechanism was also rationalized by DFT calculations. [ABSTRACT FROM AUTHOR]

Three tri-nuclear cyanide-bridged heteronuclear complexes, [cis-MII(bpy)2(CN)2]2MnIII(salcy)(PF6) (M = Fe, 1; M = Ru, 2; M = Os, 3; bpy = 2,2′-bipyridine, salcy = N,N′-(1,2-cyclohexanediylethylene) bis(salicylideneiminato) dianion) were synthesized by reaction of cis-MII(bpy)2(CN)2 (M = Fe, Ru, Os) with [MnIII(salcy)]+ ion in the presence of NH4PF6, respectively. Complexes 1–3 were all fully characterized by IR, UV, MS, elemental analysis and single-crystal X-ray diffraction analysis. The magnetic susceptibilities of complexes 1–3 were measured and analyzed, and complexes 1 and 2 show low temperature antiferromagnetic order, which were confirmed by FC–ZFC (field-cooled and zero-field-cooled) measurement. This work demonstrates that the diamagnetic metal ions MII (M = Fe, Ru and Os) have effective influence on the magnetic properties of the cyanide-bridged complexes [cis-MII(bpy)2(CN)2]2MnIII(salcy) (PF6). [ABSTRACT FROM AUTHOR]

This manuscript reports a strategy for controlling the crystallization kinetics and improving the quality of engineered self‐assembled 3D DNA crystals. Growing large, high‐quality biomacromolecule crystals is critically important for determining the 3D structures of biomacromolecules. It often presents a great challenge to structural biologists. Herein, we introduce a rationally designed agent to modulate the crystallization process. Under such conditions, fewer, but larger, crystals that yield diffraction patterns of modestly higher resolution are produced compared with the crystals from conditions without the modulating agent. We attribute the improvement to a smaller number of nuclei and slow growth rate of crystallization. This strategy is expected to be generally applicable for crystallization of other biomacromolecules. Sustainable growth: A strategy for controlling the crystallization kinetics and improving the quality of engineered self‐assembled 3D DNA crystals is reported. By using a rationally designed agent to modulate the crystallization process, fewer, but larger, crystals that yield diffraction patterns with modestly higher resolution are produced. [ABSTRACT FROM AUTHOR]

Two new imidazole salts, namely, [H IMT ] + X (X = NO 3 – ) ( 1 ), ClO 4 – ( 2 ) [ IMT = 4-((1 H -imidazol-1-yl)methyl)benzonitrile], were grown through reacting IMT and two different inorganic acids by slow evaporation method, respectively. Salts 1 and 2 have been characterized by single–crystal X–ray diffraction, IR, UV–vis, and thermogravimetric analyses (TGA). In both compounds, a variety of hydrogen bonds (C/N–H⋯O/N) can be obviously obtained, through which a three-dimensional framework will be constructed. The luminescent spectra show that the emission maxima in salts 1 and 2 are observed at 391 and 414 nm, respectively. Compared to the free IMT , the emission bands of its salts 1 and 2 are obviously red-shifted about 49 and 72 nm, respectively. [ABSTRACT FROM AUTHOR]

The syntheses, crystal structures and electronic absorption spectra of cyanide-bridged complexes trans-RuII(dppe)2(CN)2(FeIIIX3)2 (X = Cl, 2; X = Br, 3; dppe = 1,2-bis(diphenylphosphino)ethane) and their parent trans-RuII(dppe)2(CN)2 (1) were reported. Both the crystal structural data and MMCT (metal-to-metal charge transfer) indicate the existence of some electron delocalization along the FeIII–NC–RuII arrays in complexes 2 and 3. The magnetic properties of complexes 2 and 3 reveal dominant antiferromagnetic coupling, and complex 3 exhibits spin-canted behavior below 6.5 K. [ABSTRACT FROM AUTHOR]

Two new benzimidazole salts, namely, [H 2 IBI ] 2+ 2X (X = NO 3 − ( 1 ), ClO 4 − ( 2 ) [ IBI = 2-((1 H -imidazol-1-yl)methyl)-1 H -benzimidazole], were grown through reacting IBI and two different inorganic acids by slow evaporation method, respectively. Compounds 1 and 2 have been characterized by single–crystal X–ray diffraction, IR, UV–Vis, and thermogravimetric analyses (TGA). In both compounds, a set of hydrogen bonds (C/N H⋯O) can be clearly observed, through which a three-dimensional framework will be generated. The luminescent spectra show the emission peaks in compounds 1 and 2 are found at 375 and 371 nm, respectively. By comparison with the free IBI , the emission maxima of compounds 1 and 2 are obviously red-shifted about 67 and 63 nm, respectively. [ABSTRACT FROM AUTHOR]

A water soluble camptothecin protonated salt has been synthesized; single crystals were grown by slow evaporation solution growth technique at room temperature and characterized by single crystal X-ray diffraction, FT-IR and 1 H NMR. The CPT was protonated as ( CPT + H + ) cations, the cationic protonation occurred on the N position at pyridine group, which fromed a cation-anion compound with perchlorate ion that determined by X-Ray diffraction. Its activities against Hela (cervix), MCF-7 (breast), A549 (lung), HepG2 (liver) and HUVEC (umbilical vein, normal cell) were investigated. The toxicity of the protonated salt was slightly lower than camptothecin. IC 50 values of 7.01 μ M against HepG-2 cell, 8.61 μ M against A549 cell, 17.82 μ M against McF-7 cell, all of them are lower than the IC 50 values of CPT against these cells except Hela cell. [ABSTRACT FROM AUTHOR]

The nitroimidazole rings are almost flat, and the dihedral angle of the two nitroimidazole rings is 46.18°. Keywords: 2142303 EN 2142303 247 248 2 03/11/22 20220401 NES 220401 The asymmetric unit of the title crystal structure is shown in the figure. The asymmetric unit of the title structure contains one target molecule and one acetone molecule (see the Figure). [Extracted from the article]

6 Li, Z., Lou, X., Yu, H., Li, Z., Qin, J. An imidazole-functionalized polyfluorene derivative as sensitive fluorescent probe for metal ions and cyanide. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters. Keywords: 2143613 EN 2143613 271 272 2 03/11/22 20220401 NES 220401 The asymmetric unit of the title crystal structure is shown in the figure. [Extracted from the article]

Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters. Here we report the crystal structure of the title compound (cf. the figure). Experimental details Using Olex2 [[2]], the structure was solved with the XT [[3]] structure solution program using Intrinsic Phasing and refined with the ShelXL [[4]] refinement package. [Extracted from the article]

3 Sheldrick, G. M. Crystal structure refinement with SHELXL. Experimental details Using Olex2 [[2]], the structure was solved with the ShelXT [[3]] structure solution program using Intrinsic Phasing and refined with the ShelXL [[4]] refinement package. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters. [Extracted from the article]

The nitroimidazole rings are almost flat, and the dihedral angle of the two nitroimidazole rings is 46.18°. Keywords: 2142303 EN 2142303 247 248 2 03/11/22 20220401 NES 220401 The asymmetric unit of the title crystal structure is shown in the figure. The asymmetric unit of the title structure contains one target molecule and one acetone molecule (see the Figure). [Extracted from the article]

In humans, UBXD7 (also called UBXN7), an adaptor of p97 ATPase, can participate in the degradation of misfolded or damaged proteins in the p97-mediated ubiquitin proteasome system (UPS). UBXD7 binds to ubiquitinated substrates via its UBA domain and interacts with p97 N-terminal domain through its UBX domain to recruit p97 or the p97 core complex (p97/NPL4/UFD1). Here, we report the crystal structures of the UBX domain of UBXD7 (UBXD7 UBX ) at 2.0 Å resolution and its complex with p97 N-terminal domain (p97 NTD -UBXD7 UBX complex) at 2.4 Å resolution. A structural analysis and isothermal titration calorimetry results provide detailed molecular basis of interaction between UBXD7 UBX and p97 NTD . Moreover, structural superpositions suggest that dimerization of UBXD7 UBX via an intermolecular disulfide bond could interfere with the formation of the p97 NTD -UBXD7 UBX complex. Interestingly, UBXD7 may have a cooperative effect on p97 interaction with UFD1. Together, these results provide structural and biochemical insights into the interaction between p97 NTD and UBXD7 UBX . [ABSTRACT FROM AUTHOR]

In this work, mononuclear complex [Mn II ( L )(Cl)(DMF)](ClO 4 ) ( 1 , L = 1,6-diphenyl -2,5-bis(2-methylpyridyl)-2,5-diazahexane) and binuclear complex [Mn II ( L )(OAc)] 2 (ClO 4 ) 2 ·DMF·0.5H 2 O ( 2 ) were synthesized by reaction of Mn II cations with ligand L in the presence of NaClO 4 . The difference is that complex 1 was synthesized with MnCl 2 ·4H 2 O as Mn II cations, and complex 2 was with Mn(OAc) 2 ·4H 2 O as Mn II cations. Both complexes 1 and 2 were characterized by MS, elemental analysis, electronic absorption spectra and single-crystal X-ray diffraction analysis. Both compounds 1 and 2 crystallize in monoclinic space group P 2 1 / n . The central Mn 2+ ion in 1 adopts a distorted [MnN 4 O(Cl)] octahedral coordination, and the central Mn 2+ ion in 2 adopts a distorted [MnN 4 O 2 ] octahedral coordination. The results demonstrate that anions Cl − and OAc − play an important role in the fabrication of structures of 1 and 2 . [ABSTRACT FROM AUTHOR]

[Zn(FZ)2Cl2] (1) (FZ= Voriconazole, (2R,3S)-2-(2,4-difluorophenyl)-3(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol), has been obtained through the reaction of zinc chloride andFZand has been characterized by FT-IR, UV–vis and fluorescence spectra, elemental analysis (EA), single crystal X-ray diffraction, powder X-ray diffraction and thermogravimetric analysis (TGA).FZwas also characterized by FT-IR, UV–vis spectra, single crystal X-ray diffraction and TGA.FZcrystallizes in the chiral space groupP21and1crystallizes in chiral space groupP1with a mononuclear structure. In1, there are three kinds of hydrogen bonding interactions and weak stacking interactions which generate a 3-D architecture. The primary antimicrobial results show that1exhibits potent activity againstAspergillus(Aspergillus niger,Aspergillus terreus,Aspergillus fumigatusandAspergillus flavus) andCandidaspecies (Candida albicans,Candida krusei,Candida glabrataandCryptococcus neoformans), higher than that of freeFZ. Fluorescence spectra of1andFZhave been discussed. [ABSTRACT FROM AUTHOR]

Reaction of 2-C5H4 NCOSPh, generated from 2-C5H4NCO2H and PhSH in the presence of DCC, with Fe3(CO)12affords (μ-κ2C,N-2-C5H4N)(μ-PhS)Fe2(CO)6(1) and (μ-PhS)2Fe2(CO)6(2). Reaction of (NC)2C=C(SMe)2, formed from NCCH2CN, CS2, and MeI in the presence of NaOH, with Fe3(CO)12provides (μ-κ2C,S-(NC)2C=CSMe)(μ-MeS)Fe2(CO)6(3) and (μ-MeS)2Fe2(CO)6(4). All complexes have been fully characterized by EA, IR,1H NMR, and13C NMR spectroscopy and structurally determined by X-ray crystallography. In1and3, the group attached to the bridging S is at the equatorial position. In2, two phenyl groups are at equatorial positions. Two isomers of4, ae-4 and ee-4, can be separated by thin-layer chromatography. DFT calculations reveal that the Gibbs energy difference between ae-4and ee-4is −2.17 kcal mol−1in THF and −2.29 kcal mol−1in benzene, and the isomerization barrier between ae-4and ee-4is 14.92 kcal mol−1in THF and 16.84 kcal mol−1in benzene. All these results suggest that ae-4is more stable than ee-4in either THF or benzene, and the two isomers do not interconvert. Electrochemical studies of1and3demonstrate that using HOAc as a proton source1and3can catalyze H2production. [ABSTRACT FROM AUTHOR]